(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

C31H40O8 — CID 10602538

IUPAC(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
SMILESC=CCO[C@H]1[C@H](OCc2ccc(OC)cc2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCC=C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C31H40O8/c1-7-17-34-27-25(36-19-21-9-13-23(32-5)14-10-21)26(37-20-22-11-15-24(33-6)16-12-22)28(35-18-8-2)30-29(27)38-31(3,4)39-30/h7-16,25-30H,1-2,17-20H2,3-6H3/t25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyJXACWCQSVNAKMM-FBLDLFPLSA-N
MW540.65 g/mol
LogP4.85
Rot. Bonds14

About (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

(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 (PubChem CID 10602538) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10602538
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name(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
SMILESC=CCO[C@H]1[C@H](OCc2ccc(OC)cc2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCC=C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C31H40O8/c1-7-17-34-27-25(36-19-21-9-13-23(32-5)14-10-21)26(37-20-22-11-15-24(33-6)16-12-22)28(35-18-8-2)30-29(27)38-31(3,4)39-30/h7-16,25-30H,1-2,17-20H2,3-6H3/t25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyJXACWCQSVNAKMM-FBLDLFPLSA-N
XLogP4.85
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
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
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
[(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
(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
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
CID 3257099
CID 3257099

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@H]1[C@H](OCc2ccc(OC)cc2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCC=C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (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?
The InChIKey is JXACWCQSVNAKMM-FBLDLFPLSA-N. The full InChI is InChI=1S/C31H40O8/c1-7-17-34-27-25(36-19-21-9-13-23(32-5)14-10-21)26(37-20-22-11-15-24(33-6)16-12-22)28(35-18-8-2)30-29(27)38-31(3,4)39-30/h7-16,25-30H,1-2,17-20H2,3-6H3/t25-,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.65 g/mol, XLogP of 4.85, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10602538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).