(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol

C49H54O10 — CID 101103321

IUPAC(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H54O10/c1-51-49-47(55-31-37-23-13-5-14-24-37)46(54-30-36-21-11-4-12-22-36)44(41(58-49)33-52-28-34-17-7-2-8-18-34)57-40-27-39-32-56-48(38-25-15-6-16-26-38)59-43(39)45(42(40)50)53-29-35-19-9-3-10-20-35/h2-26,39-50H,27-33H2,1H3/t39-,40+,41-,42-,43-,44-,45-,46+,47-,48?,49+/m1/s1
InChIKeyPISKGZAVRWIQSV-FENHRNPGSA-N
MW802.96 g/mol
LogP7.58
Rot. Bonds17

About (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol

(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol (PubChem CID 101103321) has the molecular formula C49H54O10 and a molecular weight of 802.96 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
PubChem CID101103321
Molecular FormulaC49H54O10
Molecular Weight802.96 g/mol
Exact Mass802.37
IUPAC Name(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H54O10/c1-51-49-47(55-31-37-23-13-5-14-24-37)46(54-30-36-21-11-4-12-22-36)44(41(58-49)33-52-28-34-17-7-2-8-18-34)57-40-27-39-32-56-48(38-25-15-6-16-26-38)59-43(39)45(42(40)50)53-29-35-19-9-3-10-20-35/h2-26,39-50H,27-33H2,1H3/t39-,40+,41-,42-,43-,44-,45-,46+,47-,48?,49+/m1/s1
InChIKeyPISKGZAVRWIQSV-FENHRNPGSA-N
XLogP7.58
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol with MolForge

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Related Compounds

(2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101154754
(4aR,6S,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 102327023
(4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101206015
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102396173
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-7-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102244235
(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7,8-bis[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 162786707
(1R,2S,3S,4R,6R)-4-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-ol
CID 10605734
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10533557
(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 54576381
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953
(2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11527993
(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 10581495

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
The IUPAC name of (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol (CID 101103321) is (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
The InChIKey is PISKGZAVRWIQSV-FENHRNPGSA-N. The full InChI is InChI=1S/C49H54O10/c1-51-49-47(55-31-37-23-13-5-14-24-37)46(54-30-36-21-11-4-12-22-36)44(41(58-49)33-52-28-34-17-7-2-8-18-34)57-40-27-39-32-56-48(38-25-15-6-16-26-38)59-43(39)45(42(40)50)53-29-35-19-9-3-10-20-35/h2-26,39-50H,27-33H2,1H3/t39-,40+,41-,42-,43-,44-,45-,46+,47-,48?,49+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol has a molecular weight of 802.96 g/mol, XLogP of 7.58, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol is sourced from PubChem (CID 101103321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).