(3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one

C20H28O3 — CID 11120662

IUPAC(3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
SMILESC=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\C(O)C1)[C@H]3O)C2(C)C
InChIInChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h10,13-14,16,18,21-22H,1,5-9H2,2-4H3/b12-10-/t13-,14?,16+,18+/m1/s1
InChIKeyPYHGXJSOVZVBAF-HJDCUJLOSA-N
MW316.44 g/mol
LogP3.33
Rot. Bonds

About (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one

(3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one (PubChem CID 11120662) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one.

Molecular Properties

Compound Name(3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
PubChem CID11120662
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
SMILESC=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\C(O)C1)[C@H]3O)C2(C)C
InChIInChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h10,13-14,16,18,21-22H,1,5-9H2,2-4H3/b12-10-/t13-,14?,16+,18+/m1/s1
InChIKeyPYHGXJSOVZVBAF-HJDCUJLOSA-N
XLogP3.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
The IUPAC name of (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one (CID 11120662) is (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one.
What is the SMILES notation for (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
The canonical SMILES for (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one is C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\C(O)C1)[C@H]3O)C2(C)C.
What is the InChIKey of (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
The InChIKey is PYHGXJSOVZVBAF-HJDCUJLOSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h10,13-14,16,18,21-22H,1,5-9H2,2-4H3/b12-10-/t13-,14?,16+,18+/m1/s1.
What are the key properties of (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
(3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one is sourced from PubChem (CID 11120662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).