(1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one

C20H28O4 — CID 10664328

IUPAC(1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CCC[C@H]3[C@@H]3CCC[C@@]32C1=O
InChIInChI=1S/C20H28O4/c1-11(2)23-16-17(21)19-10-6-9-14(19)13-7-5-8-15(13)20(19,22)18(16)24-12(3)4/h8,11-14,22H,5-7,9-10H2,1-4H3/t13-,14-,19-,20-/m0/s1
InChIKeyZKOKWILVDWAPJG-FEBSWUBLSA-N
MW332.44 g/mol
LogP3.50
Rot. Bonds4

About (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one

(1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one (PubChem CID 10664328) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
PubChem CID10664328
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CCC[C@H]3[C@@H]3CCC[C@@]32C1=O
InChIInChI=1S/C20H28O4/c1-11(2)23-16-17(21)19-10-6-9-14(19)13-7-5-8-15(13)20(19,22)18(16)24-12(3)4/h8,11-14,22H,5-7,9-10H2,1-4H3/t13-,14-,19-,20-/m0/s1
InChIKeyZKOKWILVDWAPJG-FEBSWUBLSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
The IUPAC name of (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one (CID 10664328) is (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one.
What is the SMILES notation for (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
The canonical SMILES for (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one is CC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CCC[C@H]3[C@@H]3CCC[C@@]32C1=O.
What is the InChIKey of (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
The InChIKey is ZKOKWILVDWAPJG-FEBSWUBLSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)23-16-17(21)19-10-6-9-14(19)13-7-5-8-15(13)20(19,22)18(16)24-12(3)4/h8,11-14,22H,5-7,9-10H2,1-4H3/t13-,14-,19-,20-/m0/s1.
What are the key properties of (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
(1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,10S,11S)-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one is sourced from PubChem (CID 10664328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).