(2S,6S,10R,11R,14S)-2,14-dihydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one

C21H30O5 — CID 11760229

IUPAC(2S,6S,10R,11R,14S)-2,14-dihydroxy-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=C[C@@H](O)CC[C@@H]3[C@H]3CCC[C@]32C1=O
InChIInChI=1S/C21H30O5/c1-11(2)25-17-18(23)20-9-5-6-15(20)14-8-7-13(22)10-16(14)21(20,24)19(17)26-12(3)4/h10-15,22,24H,5-9H2,1-4H3/t13-,14+,15+,20+,21+/m0/s1
InChIKeySLEMXEKMGHGABW-FNDVGBQVSA-N
MW362.47 g/mol
LogP2.86
Rot. Bonds4

About (2S,6S,10R,11R,14S)-2,14-dihydroxy-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,14S)-2,14-dihydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one (PubChem CID 11760229) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,6S,10R,11R,14S)-2,14-dihydroxy-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,14S)-2,14-dihydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one
PubChem CID11760229
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(2S,6S,10R,11R,14S)-2,14-dihydroxy-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=C[C@@H](O)CC[C@@H]3[C@H]3CCC[C@]32C1=O
InChIInChI=1S/C21H30O5/c1-11(2)25-17-18(23)20-9-5-6-15(20)14-8-7-13(22)10-16(14)21(20,24)19(17)26-12(3)4/h10-15,22,24H,5-9H2,1-4H3/t13-,14+,15+,20+,21+/m0/s1
InChIKeySLEMXEKMGHGABW-FNDVGBQVSA-N
XLogP2.86
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6S,10R,11R,14S)-2,14-dihydroxy-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,10R,11R,14S)-2,14-dihydroxy-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,14S)-2,14-dihydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one (CID 11760229) is (2S,6S,10R,11R,14S)-2,14-dihydroxy-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,14S)-2,14-dihydroxy-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,14S)-2,14-dihydroxy-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=C[C@@H](O)CC[C@@H]3[C@H]3CCC[C@]32C1=O.
What is the InChIKey of (2S,6S,10R,11R,14S)-2,14-dihydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one?
The InChIKey is SLEMXEKMGHGABW-FNDVGBQVSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(2)25-17-18(23)20-9-5-6-15(20)14-8-7-13(22)10-16(14)21(20,24)19(17)26-12(3)4/h10-15,22,24H,5-9H2,1-4H3/t13-,14+,15+,20+,21+/m0/s1.
What are the key properties of (2S,6S,10R,11R,14S)-2,14-dihydroxy-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,14S)-2,14-dihydroxy-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 362.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,10R,11R,14S)-2,14-dihydroxy-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 11760229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).