(1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one

C22H32O3 — CID 87773269

IUPAC(1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one
SMILESCC[C@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H]4O[C@@H]4[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C22H32O3/c1-5-22(24)9-7-15-16-12(2)10-13-11-14(23)6-8-20(13,3)17(16)18-19(25-18)21(15,22)4/h11-12,15-19,24H,5-10H2,1-4H3/t12-,15+,16+,17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyIQJBVFVURRRSFP-IALBTZRBSA-N
MW344.50 g/mol
LogP3.89
Rot. Bonds1

About (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one

(1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one (PubChem CID 87773269) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one.

Molecular Properties

Compound Name(1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one
PubChem CID87773269
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one
SMILESCC[C@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H]4O[C@@H]4[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C22H32O3/c1-5-22(24)9-7-15-16-12(2)10-13-11-14(23)6-8-20(13,3)17(16)18-19(25-18)21(15,22)4/h11-12,15-19,24H,5-10H2,1-4H3/t12-,15+,16+,17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyIQJBVFVURRRSFP-IALBTZRBSA-N
XLogP3.89
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one?
The IUPAC name of (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one (CID 87773269) is (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one.
What is the SMILES notation for (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one?
The canonical SMILES for (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one is CC[C@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H]4O[C@@H]4[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C.
What is the InChIKey of (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one?
The InChIKey is IQJBVFVURRRSFP-IALBTZRBSA-N. The full InChI is InChI=1S/C22H32O3/c1-5-22(24)9-7-15-16-12(2)10-13-11-14(23)6-8-20(13,3)17(16)18-19(25-18)21(15,22)4/h11-12,15-19,24H,5-10H2,1-4H3/t12-,15+,16+,17-,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one?
(1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one has a molecular weight of 344.50 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6S,9S,10S,11R,18R)-6-ethyl-6-hydroxy-5,11,18-trimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one is sourced from PubChem (CID 87773269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).