(3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol

C18H24O6 — CID 132969570

IUPAC(3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol
SMILESCOc1ccc(COC2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O)C(O)C2)cc1
InChIInChI=1S/C18H24O6/c1-18(2)23-15-9-13(8-14(19)16(20)17(15)24-18)22-10-11-4-6-12(21-3)7-5-11/h4-7,9,14-17,19-20H,8,10H2,1-3H3/t14?,15-,16-,17-/m0/s1
InChIKeyFSAILBGBOGARDR-OZCCTXIFSA-N
MW336.38 g/mol
LogP1.74
Rot. Bonds4

About (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol

(3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol (PubChem CID 132969570) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol.

Molecular Properties

Compound Name(3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol
PubChem CID132969570
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol
SMILESCOc1ccc(COC2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O)C(O)C2)cc1
InChIInChI=1S/C18H24O6/c1-18(2)23-15-9-13(8-14(19)16(20)17(15)24-18)22-10-11-4-6-12(21-3)7-5-11/h4-7,9,14-17,19-20H,8,10H2,1-3H3/t14?,15-,16-,17-/m0/s1
InChIKeyFSAILBGBOGARDR-OZCCTXIFSA-N
XLogP1.74
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol with MolForge

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Related Compounds

(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
(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
(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
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 59132158
8,9-bis[(4-methoxyphenyl)methoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 11842161
(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
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 102341059
(4S)-4-[3,4-bis[(4-methoxyphenyl)methoxy]furan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11091460

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol?
The IUPAC name of (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol (CID 132969570) is (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol.
What is the SMILES notation for (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol?
The canonical SMILES for (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol is COc1ccc(COC2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O)C(O)C2)cc1.
What is the InChIKey of (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol?
The InChIKey is FSAILBGBOGARDR-OZCCTXIFSA-N. The full InChI is InChI=1S/C18H24O6/c1-18(2)23-15-9-13(8-14(19)16(20)17(15)24-18)22-10-11-4-6-12(21-3)7-5-11/h4-7,9,14-17,19-20H,8,10H2,1-3H3/t14?,15-,16-,17-/m0/s1.
What are the key properties of (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol?
(3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol has a molecular weight of 336.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol is sourced from PubChem (CID 132969570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).