[(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate

C36H58O8 — CID 101185036

IUPAC[(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate
SMILESC=CCO[C@H]1[C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H58O8/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29(37)42-34-31(40-25-7-2)30(38)32-35(44-36(3,4)43-32)33(34)41-26-27-21-23-28(39-5)24-22-27/h7,21-24,30-35,38H,2,6,8-20,25-26H2,1,3-5H3/t30-,31-,32+,33-,34-,35-/m0/s1
InChIKeyZNUMROMSGVTPQL-XUVLUQBSSA-N
MW618.85 g/mol
LogP7.44
Rot. Bonds22

About [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate

[(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate (PubChem CID 101185036) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate.

Molecular Properties

Compound Name[(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate
PubChem CID101185036
Molecular FormulaC36H58O8
Molecular Weight618.85 g/mol
Exact Mass618.41
IUPAC Name[(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate
SMILESC=CCO[C@H]1[C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H58O8/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29(37)42-34-31(40-25-7-2)30(38)32-35(44-36(3,4)43-32)33(34)41-26-27-21-23-28(39-5)24-22-27/h7,21-24,30-35,38H,2,6,8-20,25-26H2,1,3-5H3/t30-,31-,32+,33-,34-,35-/m0/s1
InChIKeyZNUMROMSGVTPQL-XUVLUQBSSA-N
XLogP7.44
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate with MolForge

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Related Compounds

(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256
(3aR,4S,5S,6R,7R,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 124725161
(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 10553454
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
[(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
CID 90111606
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate?
The IUPAC name of [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate (CID 101185036) is [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate.
What is the SMILES notation for [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate?
The canonical SMILES for [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate is C=CCO[C@H]1[C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate?
The InChIKey is ZNUMROMSGVTPQL-XUVLUQBSSA-N. The full InChI is InChI=1S/C36H58O8/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29(37)42-34-31(40-25-7-2)30(38)32-35(44-36(3,4)43-32)33(34)41-26-27-21-23-28(39-5)24-22-27/h7,21-24,30-35,38H,2,6,8-20,25-26H2,1,3-5H3/t30-,31-,32+,33-,34-,35-/m0/s1.
What are the key properties of [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate?
[(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate has a molecular weight of 618.85 g/mol, XLogP of 7.44, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate is sourced from PubChem (CID 101185036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).