(1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C21H30O4 — CID 58108373

IUPAC(1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(O)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C21H30O4/c1-6-13-8-14-16-18(4,5)20(16,24)9-12(3)21(14,25)15-7-11(2)17(22)19(15,23)10-13/h7-8,12,14-16,23-25H,6,9-10H2,1-5H3/t12-,14+,15-,16-,19-,20+,21-/m1/s1
InChIKeyQAHNXTGCKUCDAD-YBGITETOSA-N
MW346.47 g/mol
LogP2.38
Rot. Bonds1

About (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

(1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 58108373) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

Compound Name(1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID58108373
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(O)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C21H30O4/c1-6-13-8-14-16-18(4,5)20(16,24)9-12(3)21(14,25)15-7-11(2)17(22)19(15,23)10-13/h7-8,12,14-16,23-25H,6,9-10H2,1-5H3/t12-,14+,15-,16-,19-,20+,21-/m1/s1
InChIKeyQAHNXTGCKUCDAD-YBGITETOSA-N
XLogP2.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The IUPAC name of (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 58108373) is (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.
What is the SMILES notation for (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The canonical SMILES for (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is CCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(O)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1.
What is the InChIKey of (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The InChIKey is QAHNXTGCKUCDAD-YBGITETOSA-N. The full InChI is InChI=1S/C21H30O4/c1-6-13-8-14-16-18(4,5)20(16,24)9-12(3)21(14,25)15-7-11(2)17(22)19(15,23)10-13/h7-8,12,14-16,23-25H,6,9-10H2,1-5H3/t12-,14+,15-,16-,19-,20+,21-/m1/s1.
What are the key properties of (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
(1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 346.47 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,10S,11R,13S,15R)-8-ethyl-1,6,13-trihydroxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 58108373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).