(2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one

C18H26O2 — CID 101479568

IUPAC(2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one
SMILESC=C[C@H]1C[C@H]2C=C(C)[C@@H]3CC[C@@H](C)C(=O)[C@H]3C(O)[C@H]2C1
InChIInChI=1S/C18H26O2/c1-4-12-8-13-7-11(3)14-6-5-10(2)17(19)16(14)18(20)15(13)9-12/h4,7,10,12-16,18,20H,1,5-6,8-9H2,2-3H3/t10-,12+,13-,14+,15+,16+,18?/m1/s1
InChIKeyARQGJZTUXSUAQF-RNESKOBASA-N
MW274.40 g/mol
LogP3.37
Rot. Bonds1

About (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one

(2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one (PubChem CID 101479568) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one.

Molecular Properties

Compound Name(2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one
PubChem CID101479568
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one
SMILESC=C[C@H]1C[C@H]2C=C(C)[C@@H]3CC[C@@H](C)C(=O)[C@H]3C(O)[C@H]2C1
InChIInChI=1S/C18H26O2/c1-4-12-8-13-7-11(3)14-6-5-10(2)17(19)16(14)18(20)15(13)9-12/h4,7,10,12-16,18,20H,1,5-6,8-9H2,2-3H3/t10-,12+,13-,14+,15+,16+,18?/m1/s1
InChIKeyARQGJZTUXSUAQF-RNESKOBASA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one?
The IUPAC name of (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one (CID 101479568) is (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one.
What is the SMILES notation for (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one?
The canonical SMILES for (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one is C=C[C@H]1C[C@H]2C=C(C)[C@@H]3CC[C@@H](C)C(=O)[C@H]3C(O)[C@H]2C1.
What is the InChIKey of (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one?
The InChIKey is ARQGJZTUXSUAQF-RNESKOBASA-N. The full InChI is InChI=1S/C18H26O2/c1-4-12-8-13-7-11(3)14-6-5-10(2)17(19)16(14)18(20)15(13)9-12/h4,7,10,12-16,18,20H,1,5-6,8-9H2,2-3H3/t10-,12+,13-,14+,15+,16+,18?/m1/s1.
What are the key properties of (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one?
(2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one has a molecular weight of 274.40 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one is sourced from PubChem (CID 101479568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).