(1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane

C21H34O — CID 54026402

IUPAC(1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane
SMILESCC[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C21H34O/c1-4-21-18(22-21)13-17-15-9-8-14-7-5-6-11-19(14,2)16(15)10-12-20(17,21)3/h14-18H,4-13H2,1-3H3/t14?,15-,16+,17+,18-,19+,20+,21-/m1/s1
InChIKeyLCMJZDAWLUULJG-WGTNYMMVSA-N
MW302.50 g/mol
LogP5.58
Rot. Bonds1

About (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane

(1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane (PubChem CID 54026402) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane.

Molecular Properties

Compound Name(1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane
PubChem CID54026402
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane
SMILESCC[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C21H34O/c1-4-21-18(22-21)13-17-15-9-8-14-7-5-6-11-19(14,2)16(15)10-12-20(17,21)3/h14-18H,4-13H2,1-3H3/t14?,15-,16+,17+,18-,19+,20+,21-/m1/s1
InChIKeyLCMJZDAWLUULJG-WGTNYMMVSA-N
XLogP5.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane with MolForge

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Related Compounds

(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5R,8R,9R,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 7074702
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 99568843
10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]
CID 15537734
(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11871990
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
CID 99567170
2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidin-3-ium]
CID 4048139
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane?
The IUPAC name of (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane (CID 54026402) is (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane.
What is the SMILES notation for (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane?
The canonical SMILES for (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane is CC[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane?
The InChIKey is LCMJZDAWLUULJG-WGTNYMMVSA-N. The full InChI is InChI=1S/C21H34O/c1-4-21-18(22-21)13-17-15-9-8-14-7-5-6-11-19(14,2)16(15)10-12-20(17,21)3/h14-18H,4-13H2,1-3H3/t14?,15-,16+,17+,18-,19+,20+,21-/m1/s1.
What are the key properties of (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane?
(1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane has a molecular weight of 302.50 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,7S,10S,11S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecane is sourced from PubChem (CID 54026402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).