(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

C24H40O — CID 118666734

IUPAC(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
SMILESCCCCCC1CC[C@H]2[C@@H]3CCC4CC5OC5C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C24H40O/c1-4-5-6-7-16-9-11-19-18-10-8-17-14-21-22(25-21)15-24(17,3)20(18)12-13-23(16,19)2/h16-22H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21?,22?,23+,24-/m0/s1
InChIKeyFHWFJRFPLDLIHN-KCCAFZSTSA-N
MW344.58 g/mol
LogP6.60
Rot. Bonds4

About (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (PubChem CID 118666734) has the molecular formula C24H40O and a molecular weight of 344.58 g/mol. Its IUPAC name is (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.

Molecular Properties

Compound Name(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
PubChem CID118666734
Molecular FormulaC24H40O
Molecular Weight344.58 g/mol
Exact Mass344.31
IUPAC Name(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
SMILESCCCCCC1CC[C@H]2[C@@H]3CCC4CC5OC5C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C24H40O/c1-4-5-6-7-16-9-11-19-18-10-8-17-14-21-22(25-21)15-24(17,3)20(18)12-13-23(16,19)2/h16-22H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21?,22?,23+,24-/m0/s1
InChIKeyFHWFJRFPLDLIHN-KCCAFZSTSA-N
XLogP6.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 178033741
2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene
CID 134971851
(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
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 177471549
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 99568562
(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
N-[4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]undecan-1-amine
CID 155188376
ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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 145230509
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one
CID 135009231

Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The IUPAC name of (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (CID 118666734) is (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.
What is the SMILES notation for (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The canonical SMILES for (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is CCCCCC1CC[C@H]2[C@@H]3CCC4CC5OC5C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The InChIKey is FHWFJRFPLDLIHN-KCCAFZSTSA-N. The full InChI is InChI=1S/C24H40O/c1-4-5-6-7-16-9-11-19-18-10-8-17-14-21-22(25-21)15-24(17,3)20(18)12-13-23(16,19)2/h16-22H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21?,22?,23+,24-/m0/s1.
What are the key properties of (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane has a molecular weight of 344.58 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is sourced from PubChem (CID 118666734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).