(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

C19H30O — CID 22858129

IUPAC(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC4OC4C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O/c1-18-8-3-4-14(18)13-6-5-12-10-16-17(20-16)11-19(12,2)15(13)7-9-18/h12-17H,3-11H2,1-2H3/t12-,13-,14-,15-,16?,17?,18-,19-/m0/s1
InChIKeyLNJPUBRJDXMORJ-JMMWLAGUSA-N
MW274.45 g/mol
LogP4.80
Rot. Bonds

About (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (PubChem CID 22858129) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.

Molecular Properties

Compound Name(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
PubChem CID22858129
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC4OC4C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O/c1-18-8-3-4-14(18)13-6-5-12-10-16-17(20-16)11-19(12,2)15(13)7-9-18/h12-17H,3-11H2,1-2H3/t12-,13-,14-,15-,16?,17?,18-,19-/m0/s1
InChIKeyLNJPUBRJDXMORJ-JMMWLAGUSA-N
XLogP4.80
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 169439614
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(3S,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
CID 86582927

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The IUPAC name of (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (CID 22858129) is (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.
What is the SMILES notation for (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The canonical SMILES for (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC4OC4C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The InChIKey is LNJPUBRJDXMORJ-JMMWLAGUSA-N. The full InChI is InChI=1S/C19H30O/c1-18-8-3-4-14(18)13-6-5-12-10-16-17(20-16)11-19(12,2)15(13)7-9-18/h12-17H,3-11H2,1-2H3/t12-,13-,14-,15-,16?,17?,18-,19-/m0/s1.
What are the key properties of (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane has a molecular weight of 274.45 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is sourced from PubChem (CID 22858129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).