(1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione

C20H28O3 — CID 5469801

IUPAC(1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
SMILESC/C1=C/C(=O)[C@H](O)/C(C)=C/CC(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-8-15-16(20(15,4)5)11-14(3)17(21)9-7-13(2)19(23)18(22)10-12/h7,10-11,15-16,19,23H,6,8-9H2,1-5H3/b12-10-,13-7+,14-11+/t15-,16+,19-/m1/s1
InChIKeyYHGZVLAKJHCQTC-FNATTYBVSA-N
MW316.44 g/mol
LogP3.78
Rot. Bonds

About (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione

(1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione (PubChem CID 5469801) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione.

Molecular Properties

Compound Name(1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
PubChem CID5469801
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
SMILESC/C1=C/C(=O)[C@H](O)/C(C)=C/CC(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-8-15-16(20(15,4)5)11-14(3)17(21)9-7-13(2)19(23)18(22)10-12/h7,10-11,15-16,19,23H,6,8-9H2,1-5H3/b12-10-,13-7+,14-11+/t15-,16+,19-/m1/s1
InChIKeyYHGZVLAKJHCQTC-FNATTYBVSA-N
XLogP3.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The IUPAC name of (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione (CID 5469801) is (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione.
What is the SMILES notation for (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The canonical SMILES for (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione is C/C1=C/C(=O)[C@H](O)/C(C)=C/CC(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C.
What is the InChIKey of (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The InChIKey is YHGZVLAKJHCQTC-FNATTYBVSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-6-8-15-16(20(15,4)5)11-14(3)17(21)9-7-13(2)19(23)18(22)10-12/h7,10-11,15-16,19,23H,6,8-9H2,1-5H3/b12-10-,13-7+,14-11+/t15-,16+,19-/m1/s1.
What are the key properties of (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
(1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione has a molecular weight of 316.44 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione is sourced from PubChem (CID 5469801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).