(1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one

C20H32O5 — CID 11792322

IUPAC(1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O
InChIInChI=1S/C20H32O5/c1-13-6-5-10-19(3,24)17(22)12-15-9-11-20(4,16(21)8-7-13)25-18(23)14(15)2/h6,15-17,21-22,24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20-/m1/s1
InChIKeyJLCJNFREUBTKDT-WRHAGOLESA-N
MW352.47 g/mol
LogP2.64
Rot. Bonds

About (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one

(1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one (PubChem CID 11792322) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one.

Molecular Properties

Compound Name(1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
PubChem CID11792322
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O
InChIInChI=1S/C20H32O5/c1-13-6-5-10-19(3,24)17(22)12-15-9-11-20(4,16(21)8-7-13)25-18(23)14(15)2/h6,15-17,21-22,24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20-/m1/s1
InChIKeyJLCJNFREUBTKDT-WRHAGOLESA-N
XLogP2.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one with MolForge

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Related Compounds

Flexibilide
CID 5458571
Altamisic acid
CID 15143694
Sinulaflexiolide F
CID 24970446
3beta-Hydroxyparthenolide
CID 138911145
(1R,4E,8E,12S,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155532095
[(1S,2S,4E,8Z,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-2-yl] acetate
CID 16215733
Sinulariolide
CID 15699347
Sinulaflexiolide E
CID 24970447
Querciformolide B
CID 25135436
Querciformolide D
CID 25135437
Querciformolide C
CID 25137620
(1S,4R,6R,9Z,13R,14S)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo(12.3.1.04,6)octadec-9-en-16-one
CID 6438436

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
The IUPAC name of (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one (CID 11792322) is (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one.
What is the SMILES notation for (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
The canonical SMILES for (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O.
What is the InChIKey of (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
The InChIKey is JLCJNFREUBTKDT-WRHAGOLESA-N. The full InChI is InChI=1S/C20H32O5/c1-13-6-5-10-19(3,24)17(22)12-15-9-11-20(4,16(21)8-7-13)25-18(23)14(15)2/h6,15-17,21-22,24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20-/m1/s1.
What are the key properties of (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
(1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one has a molecular weight of 352.47 g/mol, XLogP of 2.64, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one is sourced from PubChem (CID 11792322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).