(3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate

C25H40O5 — CID 163067309

IUPAC(3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate
SMILESC=C1COC2(O)CC(C)C3CC=C(C)C(OC(=O)CCCCCCCCC)C3C12O
InChIInChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-21(26)30-23-17(2)13-14-20-18(3)15-24(27)25(28,22(20)23)19(4)16-29-24/h13,18,20,22-23,27-28H,4-12,14-16H2,1-3H3
InChIKeyTZGWPDGXUWHIHH-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.67
Rot. Bonds9

About (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate

(3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate (PubChem CID 163067309) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate.

Molecular Properties

Compound Name(3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate
PubChem CID163067309
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate
SMILESC=C1COC2(O)CC(C)C3CC=C(C)C(OC(=O)CCCCCCCCC)C3C12O
InChIInChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-21(26)30-23-17(2)13-14-20-18(3)15-24(27)25(28,22(20)23)19(4)16-29-24/h13,18,20,22-23,27-28H,4-12,14-16H2,1-3H3
InChIKeyTZGWPDGXUWHIHH-UHFFFAOYSA-N
XLogP4.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
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(4-docosanoyloxyoxolan-3-yl) docosanoate
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(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
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[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexanoate
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Frequently Asked Questions

What is the IUPAC name of (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate?
The IUPAC name of (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate (CID 163067309) is (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate.
What is the SMILES notation for (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate?
The canonical SMILES for (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate is C=C1COC2(O)CC(C)C3CC=C(C)C(OC(=O)CCCCCCCCC)C3C12O.
What is the InChIKey of (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate?
The InChIKey is TZGWPDGXUWHIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-21(26)30-23-17(2)13-14-20-18(3)15-24(27)25(28,22(20)23)19(4)16-29-24/h13,18,20,22-23,27-28H,4-12,14-16H2,1-3H3.
What are the key properties of (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate?
(3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate has a molecular weight of 420.59 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate is sourced from PubChem (CID 163067309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).