(1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one

C20H34O4 — CID 162867893

IUPAC(1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
SMILESCC(C)[C@@]12/C=C/[C@](C)(O)CC(=O)C[C@@H](C)CC[C@H](O1)[C@](C)(O)CC2
InChIInChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/b10-8+/t15-,17-,18-,19+,20-/m0/s1
InChIKeyDOZZYPQKQILXDE-KXYJKIJSSA-N
MW338.49 g/mol
LogP3.40
Rot. Bonds1

About (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one

(1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one (PubChem CID 162867893) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one.

Molecular Properties

Compound Name(1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
PubChem CID162867893
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
SMILESCC(C)[C@@]12/C=C/[C@](C)(O)CC(=O)C[C@@H](C)CC[C@H](O1)[C@](C)(O)CC2
InChIInChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/b10-8+/t15-,17-,18-,19+,20-/m0/s1
InChIKeyDOZZYPQKQILXDE-KXYJKIJSSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
The IUPAC name of (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one (CID 162867893) is (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one.
What is the SMILES notation for (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
The canonical SMILES for (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one is CC(C)[C@@]12/C=C/[C@](C)(O)CC(=O)C[C@@H](C)CC[C@H](O1)[C@](C)(O)CC2.
What is the InChIKey of (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
The InChIKey is DOZZYPQKQILXDE-KXYJKIJSSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/b10-8+/t15-,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
(1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one has a molecular weight of 338.49 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one is sourced from PubChem (CID 162867893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).