methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate

C24H33NO9 — CID 640146

IUPACmethyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
SMILESC=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H33NO9/c1-3-13-31-24(28)25-19-20(27)21-17(15-32-22(34-21)16-10-6-4-7-11-16)33-23(19)30-14-9-5-8-12-18(26)29-2/h3-4,6-7,10-11,17,19-23,27H,1,5,8-9,12-15H2,2H3,(H,25,28)/t17-,19-,20-,21-,22+,23-/m1/s1
InChIKeyOWKMIONADZNFQP-NDRNKPEZSA-N
MW479.53 g/mol
LogP2.22
Rot. Bonds11

About methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate

methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (PubChem CID 640146) has the molecular formula C24H33NO9 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
PubChem CID640146
Molecular FormulaC24H33NO9
Molecular Weight479.53 g/mol
Exact Mass479.22
IUPAC Namemethyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
SMILESC=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H33NO9/c1-3-13-31-24(28)25-19-20(27)21-17(15-32-22(34-21)16-10-6-4-7-11-16)33-23(19)30-14-9-5-8-12-18(26)29-2/h3-4,6-7,10-11,17,19-23,27H,1,5,8-9,12-15H2,2H3,(H,25,28)/t17-,19-,20-,21-,22+,23-/m1/s1
InChIKeyOWKMIONADZNFQP-NDRNKPEZSA-N
XLogP2.22
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 22298266
methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 640145
actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 59928158
methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 139261188
prop-2-enyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 166759299
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876
methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 67705151
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
N-[(6S,8aS)-6-butoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 162774485
(2R,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10745581
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The IUPAC name of methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (CID 640146) is methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.
What is the SMILES notation for methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The canonical SMILES for methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is C=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The InChIKey is OWKMIONADZNFQP-NDRNKPEZSA-N. The full InChI is InChI=1S/C24H33NO9/c1-3-13-31-24(28)25-19-20(27)21-17(15-32-22(34-21)16-10-6-4-7-11-16)33-23(19)30-14-9-5-8-12-18(26)29-2/h3-4,6-7,10-11,17,19-23,27H,1,5,8-9,12-15H2,2H3,(H,25,28)/t17-,19-,20-,21-,22+,23-/m1/s1.
What are the key properties of methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate has a molecular weight of 479.53 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is sourced from PubChem (CID 640146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).