2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate

C31H41NO5 — CID 71064318

IUPAC2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate
SMILESCCC[C@@]12CCC(=O)C=C1C=C[C@@H]([C@@H]1CC[C@H](C(C)=O)[C@@]1(C)CCOC(=O)Nc1ccc(OC)cc1)C2
InChIInChI=1S/C31H41NO5/c1-5-15-31-16-14-25(34)19-23(31)7-6-22(20-31)28-13-12-27(21(2)33)30(28,3)17-18-37-29(35)32-24-8-10-26(36-4)11-9-24/h6-11,19,22,27-28H,5,12-18,20H2,1-4H3,(H,32,35)/t22-,27-,28+,30-,31+/m1/s1
InChIKeyCPZDIWRCPKDCRV-WHMJEIQFSA-N
MW507.67 g/mol
LogP6.91
Rot. Bonds9

About 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate

2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate (PubChem CID 71064318) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate
PubChem CID71064318
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Name2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate
SMILESCCC[C@@]12CCC(=O)C=C1C=C[C@@H]([C@@H]1CC[C@H](C(C)=O)[C@@]1(C)CCOC(=O)Nc1ccc(OC)cc1)C2
InChIInChI=1S/C31H41NO5/c1-5-15-31-16-14-25(34)19-23(31)7-6-22(20-31)28-13-12-27(21(2)33)30(28,3)17-18-37-29(35)32-24-8-10-26(36-4)11-9-24/h6-11,19,22,27-28H,5,12-18,20H2,1-4H3,(H,32,35)/t22-,27-,28+,30-,31+/m1/s1
InChIKeyCPZDIWRCPKDCRV-WHMJEIQFSA-N
XLogP6.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate with MolForge

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Related Compounds

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(1,7-dimethyl-2,6-dioxa-10-azatricyclo[5.2.1.04,10]decan-4-yl)methyl N-(4-methoxyphenyl)carbamate
CID 4749408
[(1S,7S)-1,7-dimethyl-2,6-dioxa-10-azatricyclo[5.2.1.04,10]decan-4-yl]methyl N-(4-methoxyphenyl)carbamate
CID 7263555
3-phenylpropyl N-(4-methoxyphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate?
The IUPAC name of 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate (CID 71064318) is 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate?
The canonical SMILES for 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate is CCC[C@@]12CCC(=O)C=C1C=C[C@@H]([C@@H]1CC[C@H](C(C)=O)[C@@]1(C)CCOC(=O)Nc1ccc(OC)cc1)C2.
What is the InChIKey of 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate?
The InChIKey is CPZDIWRCPKDCRV-WHMJEIQFSA-N. The full InChI is InChI=1S/C31H41NO5/c1-5-15-31-16-14-25(34)19-23(31)7-6-22(20-31)28-13-12-27(21(2)33)30(28,3)17-18-37-29(35)32-24-8-10-26(36-4)11-9-24/h6-11,19,22,27-28H,5,12-18,20H2,1-4H3,(H,32,35)/t22-,27-,28+,30-,31+/m1/s1.
What are the key properties of 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate?
2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate has a molecular weight of 507.67 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5S)-2-acetyl-5-[(2S,8aS)-6-oxo-8a-propyl-1,2,7,8-tetrahydronaphthalen-2-yl]-1-methylcyclopentyl]ethyl N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 71064318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).