(1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one

C15H22O4 — CID 42601483

IUPAC(1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one
SMILESC=C1C(=O)O[C@@H]2[C@@H](O)[C@]3(C)CC[C@H]3[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-9-4-7-15(3,18)10-5-6-14(10,2)12(16)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1
InChIKeyBIURAVISNLIZHC-NMAMFNKQSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds

About (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one

(1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one (PubChem CID 42601483) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one.

Molecular Properties

Compound Name(1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one
PubChem CID42601483
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one
SMILESC=C1C(=O)O[C@@H]2[C@@H](O)[C@]3(C)CC[C@H]3[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-9-4-7-15(3,18)10-5-6-14(10,2)12(16)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1
InChIKeyBIURAVISNLIZHC-NMAMFNKQSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one?
The IUPAC name of (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one (CID 42601483) is (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one.
What is the SMILES notation for (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one?
The canonical SMILES for (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one is C=C1C(=O)O[C@@H]2[C@@H](O)[C@]3(C)CC[C@H]3[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one?
The InChIKey is BIURAVISNLIZHC-NMAMFNKQSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-9-4-7-15(3,18)10-5-6-14(10,2)12(16)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1.
What are the key properties of (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one?
(1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one is sourced from PubChem (CID 42601483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).