2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid

C34H38O8 — CID 101128770

IUPAC2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1CO[C@H]1O[C@@H]2COC3(CCCCC3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H38O8/c35-32(36)27-17-9-8-16-26(27)22-39-33-31(38-21-25-14-6-2-7-15-25)30(37-20-24-12-4-1-5-13-24)29-28(41-33)23-40-34(42-29)18-10-3-11-19-34/h1-2,4-9,12-17,28-31,33H,3,10-11,18-23H2,(H,35,36)/t28-,29-,30+,31+,33+/m1/s1
InChIKeyAMWRHYLVYHSCHI-MATKXCEJSA-N
MW574.67 g/mol
LogP5.87
Rot. Bonds10

About 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid

2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid (PubChem CID 101128770) has the molecular formula C34H38O8 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid
PubChem CID101128770
Molecular FormulaC34H38O8
Molecular Weight574.67 g/mol
Exact Mass574.26
IUPAC Name2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1CO[C@H]1O[C@@H]2COC3(CCCCC3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H38O8/c35-32(36)27-17-9-8-16-26(27)22-39-33-31(38-21-25-14-6-2-7-15-25)30(37-20-24-12-4-1-5-13-24)29-28(41-33)23-40-34(42-29)18-10-3-11-19-34/h1-2,4-9,12-17,28-31,33H,3,10-11,18-23H2,(H,35,36)/t28-,29-,30+,31+,33+/m1/s1
InChIKeyAMWRHYLVYHSCHI-MATKXCEJSA-N
XLogP5.87
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
CID 102466527
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
CID 11954821
(4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
CID 102507644
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 123547448
benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
CID 101409465
(4aR,6S,7R,8S,8aR)-2,2-dimethyl-7-phenylmethoxy-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10952926
2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid
CID 10795037
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid?
The IUPAC name of 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid (CID 101128770) is 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid is O=C(O)c1ccccc1CO[C@H]1O[C@@H]2COC3(CCCCC3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid?
The InChIKey is AMWRHYLVYHSCHI-MATKXCEJSA-N. The full InChI is InChI=1S/C34H38O8/c35-32(36)27-17-9-8-16-26(27)22-39-33-31(38-21-25-14-6-2-7-15-25)30(37-20-24-12-4-1-5-13-24)29-28(41-33)23-40-34(42-29)18-10-3-11-19-34/h1-2,4-9,12-17,28-31,33H,3,10-11,18-23H2,(H,35,36)/t28-,29-,30+,31+,33+/m1/s1.
What are the key properties of 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid?
2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid has a molecular weight of 574.67 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 101128770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).