(1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione

C20H32O5 — CID 163189362

IUPAC(1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione
SMILESCC(C)C1=C[C@@H]2O[C@]2(C)CCC[C@@H](CO)C(=O)CC[C@@H](C)[C@H](O)C1=O
InChIInChI=1S/C20H32O5/c1-12(2)15-10-17-20(4,25-17)9-5-6-14(11-21)16(22)8-7-13(3)18(23)19(15)24/h10,12-14,17-18,21,23H,5-9,11H2,1-4H3/t13-,14+,17+,18+,20-/m1/s1
InChIKeyUOCSSAQKXPCRQA-NRTKRWJNSA-N
MW352.47 g/mol
LogP2.43
Rot. Bonds2

About (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione

(1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione (PubChem CID 163189362) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione.

Molecular Properties

Compound Name(1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione
PubChem CID163189362
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione
SMILESCC(C)C1=C[C@@H]2O[C@]2(C)CCC[C@@H](CO)C(=O)CC[C@@H](C)[C@H](O)C1=O
InChIInChI=1S/C20H32O5/c1-12(2)15-10-17-20(4,25-17)9-5-6-14(11-21)16(22)8-7-13(3)18(23)19(15)24/h10,12-14,17-18,21,23H,5-9,11H2,1-4H3/t13-,14+,17+,18+,20-/m1/s1
InChIKeyUOCSSAQKXPCRQA-NRTKRWJNSA-N
XLogP2.43
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione?
The IUPAC name of (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione (CID 163189362) is (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione.
What is the SMILES notation for (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione?
The canonical SMILES for (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione is CC(C)C1=C[C@@H]2O[C@]2(C)CCC[C@@H](CO)C(=O)CC[C@@H](C)[C@H](O)C1=O.
What is the InChIKey of (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione?
The InChIKey is UOCSSAQKXPCRQA-NRTKRWJNSA-N. The full InChI is InChI=1S/C20H32O5/c1-12(2)15-10-17-20(4,25-17)9-5-6-14(11-21)16(22)8-7-13(3)18(23)19(15)24/h10,12-14,17-18,21,23H,5-9,11H2,1-4H3/t13-,14+,17+,18+,20-/m1/s1.
What are the key properties of (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione?
(1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione has a molecular weight of 352.47 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione is sourced from PubChem (CID 163189362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).