(2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one

C21H30O4 — CID 10497789

IUPAC(2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one
SMILESCC(C)OC1=C(OC(C)C)[C@]2(O)C3=CCCC[C@@H]3[C@H]3CCC[C@]32C1=O
InChIInChI=1S/C21H30O4/c1-12(2)24-17-18(22)20-11-7-10-15(20)14-8-5-6-9-16(14)21(20,23)19(17)25-13(3)4/h9,12-15,23H,5-8,10-11H2,1-4H3/t14-,15-,20-,21-/m1/s1
InChIKeyGNXAJVNOMMBBPL-MXKXFIQMSA-N
MW346.47 g/mol
LogP3.89
Rot. Bonds4

About (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one

(2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one (PubChem CID 10497789) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one.

Molecular Properties

Compound Name(2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one
PubChem CID10497789
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one
SMILESCC(C)OC1=C(OC(C)C)[C@]2(O)C3=CCCC[C@@H]3[C@H]3CCC[C@]32C1=O
InChIInChI=1S/C21H30O4/c1-12(2)24-17-18(22)20-11-7-10-15(20)14-8-5-6-9-16(14)21(20,23)19(17)25-13(3)4/h9,12-15,23H,5-8,10-11H2,1-4H3/t14-,15-,20-,21-/m1/s1
InChIKeyGNXAJVNOMMBBPL-MXKXFIQMSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one?
The IUPAC name of (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one (CID 10497789) is (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one.
What is the SMILES notation for (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one?
The canonical SMILES for (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one is CC(C)OC1=C(OC(C)C)[C@]2(O)C3=CCCC[C@@H]3[C@H]3CCC[C@]32C1=O.
What is the InChIKey of (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one?
The InChIKey is GNXAJVNOMMBBPL-MXKXFIQMSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(2)24-17-18(22)20-11-7-10-15(20)14-8-5-6-9-16(14)21(20,23)19(17)25-13(3)4/h9,12-15,23H,5-8,10-11H2,1-4H3/t14-,15-,20-,21-/m1/s1.
What are the key properties of (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one?
(2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one has a molecular weight of 346.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,10R,11R)-2-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one is sourced from PubChem (CID 10497789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).