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

C20H34O5 — CID 163001134

IUPAC(1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
SMILESC/C1=C\CC[C@@](C)(O)[C@H](O)C[C@@H]2CC[C@](C)(OC(=O)[C@H]2C)[C@H](O)CC1
InChIInChI=1S/C20H34O5/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/h6,14-17,21-22,24H,5,7-12H2,1-4H3/b13-6+/t14-,15-,16+,17+,19+,20-/m0/s1
InChIKeyJYRNLNBXLZDLIM-GWGBSKBXSA-N
MW354.49 g/mol
LogP2.72
Rot. Bonds

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

(1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one (PubChem CID 163001134) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one.

Molecular Properties

Compound Name(1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
PubChem CID163001134
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
SMILESC/C1=C\CC[C@@](C)(O)[C@H](O)C[C@@H]2CC[C@](C)(OC(=O)[C@H]2C)[C@H](O)CC1
InChIInChI=1S/C20H34O5/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/h6,14-17,21-22,24H,5,7-12H2,1-4H3/b13-6+/t14-,15-,16+,17+,19+,20-/m0/s1
InChIKeyJYRNLNBXLZDLIM-GWGBSKBXSA-N
XLogP2.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
The IUPAC name of (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one (CID 163001134) is (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one.
What is the SMILES notation for (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
The canonical SMILES for (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one is C/C1=C\CC[C@@](C)(O)[C@H](O)C[C@@H]2CC[C@](C)(OC(=O)[C@H]2C)[C@H](O)CC1.
What is the InChIKey of (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
The InChIKey is JYRNLNBXLZDLIM-GWGBSKBXSA-N. The full InChI is InChI=1S/C20H34O5/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/h6,14-17,21-22,24H,5,7-12H2,1-4H3/b13-6+/t14-,15-,16+,17+,19+,20-/m0/s1.
What are the key properties of (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one?
(1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one has a molecular weight of 354.49 g/mol, XLogP of 2.72, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one is sourced from PubChem (CID 163001134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).