(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

C20H28O4 — CID 25178967

IUPAC(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@@H]2CCC3=C(C2(C)C)[C@](O)(C/C(C)=C/[C@@H](O)C1)OC3=O
InChIInChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,20+/m1/s1
InChIKeyNAXRGDYBDAKNAZ-XBKCGROWSA-N
MW332.44 g/mol
LogP3.40
Rot. Bonds

About (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (PubChem CID 25178967) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.

Molecular Properties

Compound Name(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
PubChem CID25178967
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@@H]2CCC3=C(C2(C)C)[C@](O)(C/C(C)=C/[C@@H](O)C1)OC3=O
InChIInChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,20+/m1/s1
InChIKeyNAXRGDYBDAKNAZ-XBKCGROWSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The IUPAC name of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (CID 25178967) is (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.
What is the SMILES notation for (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The canonical SMILES for (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@](O)(C/C(C)=C/[C@@H](O)C1)OC3=O.
What is the InChIKey of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The InChIKey is NAXRGDYBDAKNAZ-XBKCGROWSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,20+/m1/s1.
What are the key properties of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one has a molecular weight of 332.44 g/mol, XLogP of 3.40, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is sourced from PubChem (CID 25178967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).