(1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one

C22H32O3 — CID 163001564

IUPAC(1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one
SMILESCCCCCCC[C@@H]1/C=C\C(C)=C/[C@@H]2C(=O)[C@@]1(O)C=C1C[C@H](O)C[C@H]12
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-8-17-10-9-15(2)11-20-19-13-18(23)12-16(19)14-22(17,25)21(20)24/h9-11,14,17-20,23,25H,3-8,12-13H2,1-2H3/b10-9-,15-11-/t17-,18+,19-,20+,22-/m1/s1
InChIKeyVOPMFXTYHLQMQJ-RDDRJILASA-N
MW344.50 g/mol
LogP4.11
Rot. Bonds6

About (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one

(1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one (PubChem CID 163001564) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one
PubChem CID163001564
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one
SMILESCCCCCCC[C@@H]1/C=C\C(C)=C/[C@@H]2C(=O)[C@@]1(O)C=C1C[C@H](O)C[C@H]12
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-8-17-10-9-15(2)11-20-19-13-18(23)12-16(19)14-22(17,25)21(20)24/h9-11,14,17-20,23,25H,3-8,12-13H2,1-2H3/b10-9-,15-11-/t17-,18+,19-,20+,22-/m1/s1
InChIKeyVOPMFXTYHLQMQJ-RDDRJILASA-N
XLogP4.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one?
The IUPAC name of (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one (CID 163001564) is (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one.
What is the SMILES notation for (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one?
The canonical SMILES for (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one is CCCCCCC[C@@H]1/C=C\C(C)=C/[C@@H]2C(=O)[C@@]1(O)C=C1C[C@H](O)C[C@H]12.
What is the InChIKey of (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one?
The InChIKey is VOPMFXTYHLQMQJ-RDDRJILASA-N. The full InChI is InChI=1S/C22H32O3/c1-3-4-5-6-7-8-17-10-9-15(2)11-20-19-13-18(23)12-16(19)14-22(17,25)21(20)24/h9-11,14,17-20,23,25H,3-8,12-13H2,1-2H3/b10-9-,15-11-/t17-,18+,19-,20+,22-/m1/s1.
What are the key properties of (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one?
(1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one has a molecular weight of 344.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9R,10Z,12Z)-9-heptyl-4,8-dihydroxy-12-methyltricyclo[6.5.1.02,6]tetradeca-6,10,12-trien-14-one is sourced from PubChem (CID 163001564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).