2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate

C23H35NO3 — CID 11873349

IUPAC2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCOC(=O)Nc3ccccc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C23H35NO3/c1-21(2)13-8-14-22(3)18(21)11-15-23(4,26)19(22)12-16-27-20(25)24-17-9-6-5-7-10-17/h5-7,9-10,18-19,26H,8,11-16H2,1-4H3,(H,24,25)/t18-,19+,22-,23+/m0/s1
InChIKeyXEMYEKIWQRPWRD-JFSTXAPLSA-N
MW373.54 g/mol
LogP5.62
Rot. Bonds4

About 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate

2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate (PubChem CID 11873349) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate
PubChem CID11873349
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCOC(=O)Nc3ccccc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C23H35NO3/c1-21(2)13-8-14-22(3)18(21)11-15-23(4,26)19(22)12-16-27-20(25)24-17-9-6-5-7-10-17/h5-7,9-10,18-19,26H,8,11-16H2,1-4H3,(H,24,25)/t18-,19+,22-,23+/m0/s1
InChIKeyXEMYEKIWQRPWRD-JFSTXAPLSA-N
XLogP5.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate with MolForge

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Related Compounds

2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate
CID 163044778
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 59707440
3-O-[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] 1-O-methyl propanedioate
CID 162921416
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate?
The IUPAC name of 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate (CID 11873349) is 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate.
What is the SMILES notation for 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate?
The canonical SMILES for 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate is CC1(C)CCC[C@]2(C)[C@@H](CCOC(=O)Nc3ccccc3)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate?
The InChIKey is XEMYEKIWQRPWRD-JFSTXAPLSA-N. The full InChI is InChI=1S/C23H35NO3/c1-21(2)13-8-14-22(3)18(21)11-15-23(4,26)19(22)12-16-27-20(25)24-17-9-6-5-7-10-17/h5-7,9-10,18-19,26H,8,11-16H2,1-4H3,(H,24,25)/t18-,19+,22-,23+/m0/s1.
What are the key properties of 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate?
2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate has a molecular weight of 373.54 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate is sourced from PubChem (CID 11873349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).