ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate

C29H48O4 — CID 142053811

IUPACethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate
SMILESC=CC1OC2CC3C4CCC5CC(OC(=O)OCC)CCC5(C)C4CCC3(C)C2C1C.CC
InChIInChI=1S/C27H42O4.C2H6/c1-6-22-16(3)24-23(31-22)15-21-19-9-8-17-14-18(30-25(28)29-7-2)10-12-26(17,4)20(19)11-13-27(21,24)5;1-2/h6,16-24H,1,7-15H2,2-5H3;1-2H3
InChIKeyLFRDLOCLSWRBDH-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.41
Rot. Bonds3

About ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate

ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate (PubChem CID 142053811) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate.

Molecular Properties

Compound Nameethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate
PubChem CID142053811
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Nameethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate
SMILESC=CC1OC2CC3C4CCC5CC(OC(=O)OCC)CCC5(C)C4CCC3(C)C2C1C.CC
InChIInChI=1S/C27H42O4.C2H6/c1-6-22-16(3)24-23(31-22)15-21-19-9-8-17-14-18(30-25(28)29-7-2)10-12-26(17,4)20(19)11-13-27(21,24)5;1-2/h6,16-24H,1,7-15H2,2-5H3;1-2H3
InChIKeyLFRDLOCLSWRBDH-UHFFFAOYSA-N
XLogP7.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 22296688
[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534
ethyl [(4S,6R,7S,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] carbonate;4-oxo-4-[(4S,6R,7S,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxybutanoic acid
CID 158406391
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-aminoacetate
CID 67358432
(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 74051506
[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 95371711
(4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl) acetate
CID 72637171
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482

Frequently Asked Questions

What is the IUPAC name of ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate?
The IUPAC name of ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate (CID 142053811) is ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate.
What is the SMILES notation for ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate?
The canonical SMILES for ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate is C=CC1OC2CC3C4CCC5CC(OC(=O)OCC)CCC5(C)C4CCC3(C)C2C1C.CC.
What is the InChIKey of ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate?
The InChIKey is LFRDLOCLSWRBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4.C2H6/c1-6-22-16(3)24-23(31-22)15-21-19-9-8-17-14-18(30-25(28)29-7-2)10-12-26(17,4)20(19)11-13-27(21,24)5;1-2/h6,16-24H,1,7-15H2,2-5H3;1-2H3.
What are the key properties of ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate?
ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate has a molecular weight of 460.70 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate is sourced from PubChem (CID 142053811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).