(1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

C20H30O3 — CID 11723435

IUPAC(1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESC/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C20H30O3/c1-12-6-7-16-17(20(16,4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,15-18,21-22H,6-7,9H2,1-5H3/b12-8-,13-10+,14-11+/t15-,16+,17-,18-/m0/s1
InChIKeyXNWZKGMGEINBJE-NIEJHYDOSA-N
MW318.46 g/mol
LogP3.57
Rot. Bonds

About (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

(1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (PubChem CID 11723435) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.

Molecular Properties

Compound Name(1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
PubChem CID11723435
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESC/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C20H30O3/c1-12-6-7-16-17(20(16,4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,15-18,21-22H,6-7,9H2,1-5H3/b12-8-,13-10+,14-11+/t15-,16+,17-,18-/m0/s1
InChIKeyXNWZKGMGEINBJE-NIEJHYDOSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one with MolForge

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Related Compounds

(1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
CID 44559806
10-Hydroxydepressin
CID 46186108
(1S,2E,5S,6E,9R,10Z,14R,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 44559807
Agroskerin
CID 44559808
Pekinenal
CID 42623960
(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
CID 637129
(1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione
CID 163194967
(1R,2Z,5S,6Z,9Z,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one
CID 6443278
17-Hydroxyagrostistachin
CID 6443279
14-Dehydroagrostistachin
CID 6443280
(1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 163003643
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The IUPAC name of (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (CID 11723435) is (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.
What is the SMILES notation for (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The canonical SMILES for (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is C/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C.
What is the InChIKey of (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The InChIKey is XNWZKGMGEINBJE-NIEJHYDOSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-6-7-16-17(20(16,4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,15-18,21-22H,6-7,9H2,1-5H3/b12-8-,13-10+,14-11+/t15-,16+,17-,18-/m0/s1.
What are the key properties of (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
(1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one has a molecular weight of 318.46 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,6E,9R,10Z,14R)-5,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is sourced from PubChem (CID 11723435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).