(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione

C19H26O3 — CID 154792934

IUPAC(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
SMILESC[C@]12CCC3C(CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)C1CCC2=O
InChIInChI=1S/C19H26O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,16H,3-10H2,1-2H3/t11?,12?,13?,16-,17+,18-,19-/m1/s1
InChIKeyLIMBPOMDHZQBJH-BYJZKUQESA-N
MW302.41 g/mol
LogP3.30
Rot. Bonds

About (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione

(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione (PubChem CID 154792934) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione.

Molecular Properties

Compound Name(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
PubChem CID154792934
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
SMILESC[C@]12CCC3C(CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)C1CCC2=O
InChIInChI=1S/C19H26O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,16H,3-10H2,1-2H3/t11?,12?,13?,16-,17+,18-,19-/m1/s1
InChIKeyLIMBPOMDHZQBJH-BYJZKUQESA-N
XLogP3.30
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
CID 91603838
(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione
CID 10403586
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate
CID 57200322
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 10960075
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878
(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 88841846
(4S,5R,8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141195567
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(5R,8S,9R,10R,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 124911023
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-dioxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 7076295

Frequently Asked Questions

What is the IUPAC name of (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The IUPAC name of (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione (CID 154792934) is (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione.
What is the SMILES notation for (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The canonical SMILES for (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione is C[C@]12CCC3C(CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)C1CCC2=O.
What is the InChIKey of (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The InChIKey is LIMBPOMDHZQBJH-BYJZKUQESA-N. The full InChI is InChI=1S/C19H26O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,16H,3-10H2,1-2H3/t11?,12?,13?,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione has a molecular weight of 302.41 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione is sourced from PubChem (CID 154792934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).