(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

C15H16O3 — CID 122182497

IUPAC(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
SMILESC=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OC(=O)C(C)=C3[C@@H](O)[C@H]12
InChIInChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3/t8-,9-,12-,13+,15+/m0/s1
InChIKeyBMSHIMSHONQYAQ-WLGFQKAXSA-N
MW244.29 g/mol
LogP1.95
Rot. Bonds

About (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one (PubChem CID 122182497) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one.

Molecular Properties

Compound Name(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
PubChem CID122182497
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
SMILESC=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OC(=O)C(C)=C3[C@@H](O)[C@H]12
InChIInChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3/t8-,9-,12-,13+,15+/m0/s1
InChIKeyBMSHIMSHONQYAQ-WLGFQKAXSA-N
XLogP1.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The IUPAC name of (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one (CID 122182497) is (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one.
What is the SMILES notation for (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The canonical SMILES for (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one is C=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OC(=O)C(C)=C3[C@@H](O)[C@H]12.
What is the InChIKey of (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The InChIKey is BMSHIMSHONQYAQ-WLGFQKAXSA-N. The full InChI is InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3/t8-,9-,12-,13+,15+/m0/s1.
What are the key properties of (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one has a molecular weight of 244.29 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one is sourced from PubChem (CID 122182497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).