(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

C19H28O2 — CID 45043806

IUPAC(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
SMILESCC12CCCC1C1CC[C@H]3CC(=O)[C@@H]4O[C@@H]4C3(C)C1CC2
InChIInChI=1S/C19H28O2/c1-18-8-3-4-13(18)12-6-5-11-10-15(20)16-17(21-16)19(11,2)14(12)7-9-18/h11-14,16-17H,3-10H2,1-2H3/t11-,12?,13?,14?,16-,17-,18?,19?/m0/s1
InChIKeyAELKZYLQKXEYRL-IFISHNLOSA-N
MW288.43 g/mol
LogP3.98
Rot. Bonds

About (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (PubChem CID 45043806) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.

Molecular Properties

Compound Name(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
PubChem CID45043806
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
SMILESCC12CCCC1C1CC[C@H]3CC(=O)[C@@H]4O[C@@H]4C3(C)C1CC2
InChIInChI=1S/C19H28O2/c1-18-8-3-4-13(18)12-6-5-11-10-15(20)16-17(21-16)19(11,2)14(12)7-9-18/h11-14,16-17H,3-10H2,1-2H3/t11-,12?,13?,14?,16-,17-,18?,19?/m0/s1
InChIKeyAELKZYLQKXEYRL-IFISHNLOSA-N
XLogP3.98
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one with MolForge

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Related Compounds

(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 22793101
(5R,8S,9S,10S,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 23617081
9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 77279587
[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate
CID 57269250
(5S,8S,9S,10S,13S,14S)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67719936
(1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 86735381
(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 92835970
molecular hydrogen;propan-2-ol;(2R,5S,9S,10S,13S,14S)-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 156740995
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
2,16-dimethyl-4,6-dioxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
CID 123411871
(5R,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70614572
(8S,9S,10S,13S,14S)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine
CID 22214729

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The IUPAC name of (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (CID 45043806) is (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.
What is the SMILES notation for (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The canonical SMILES for (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is CC12CCCC1C1CC[C@H]3CC(=O)[C@@H]4O[C@@H]4C3(C)C1CC2.
What is the InChIKey of (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The InChIKey is AELKZYLQKXEYRL-IFISHNLOSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-8-3-4-13(18)12-6-5-11-10-15(20)16-17(21-16)19(11,2)14(12)7-9-18/h11-14,16-17H,3-10H2,1-2H3/t11-,12?,13?,14?,16-,17-,18?,19?/m0/s1.
What are the key properties of (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one has a molecular weight of 288.43 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is sourced from PubChem (CID 45043806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).