(1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one

C20H28O4 — CID 162843586

IUPAC(1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one
SMILESCC(C)C1=C2CC=C3C(=O)O[C@]4(O)C[C@H](C)[C@H](C[C@@]2(C)C[C@@H]1O)[C@H]34
InChIInChI=1S/C20H28O4/c1-10(2)16-14-6-5-12-17-13(8-19(14,4)9-15(16)21)11(3)7-20(17,23)24-18(12)22/h5,10-11,13,15,17,21,23H,6-9H2,1-4H3/t11-,13-,15-,17-,19-,20+/m0/s1
InChIKeyWEFXSEUQARFDAB-JEIHSIBVSA-N
MW332.44 g/mol
LogP2.95
Rot. Bonds1

About (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one

(1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one (PubChem CID 162843586) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one.

Molecular Properties

Compound Name(1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one
PubChem CID162843586
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one
SMILESCC(C)C1=C2CC=C3C(=O)O[C@]4(O)C[C@H](C)[C@H](C[C@@]2(C)C[C@@H]1O)[C@H]34
InChIInChI=1S/C20H28O4/c1-10(2)16-14-6-5-12-17-13(8-19(14,4)9-15(16)21)11(3)7-20(17,23)24-18(12)22/h5,10-11,13,15,17,21,23H,6-9H2,1-4H3/t11-,13-,15-,17-,19-,20+/m0/s1
InChIKeyWEFXSEUQARFDAB-JEIHSIBVSA-N
XLogP2.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one?
The IUPAC name of (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one (CID 162843586) is (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one.
What is the SMILES notation for (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one?
The canonical SMILES for (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one is CC(C)C1=C2CC=C3C(=O)O[C@]4(O)C[C@H](C)[C@H](C[C@@]2(C)C[C@@H]1O)[C@H]34.
What is the InChIKey of (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one?
The InChIKey is WEFXSEUQARFDAB-JEIHSIBVSA-N. The full InChI is InChI=1S/C20H28O4/c1-10(2)16-14-6-5-12-17-13(8-19(14,4)9-15(16)21)11(3)7-20(17,23)24-18(12)22/h5,10-11,13,15,17,21,23H,6-9H2,1-4H3/t11-,13-,15-,17-,19-,20+/m0/s1.
What are the key properties of (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one?
(1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one has a molecular weight of 332.44 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one is sourced from PubChem (CID 162843586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).