tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate

C27H41NO4 — CID 90281596

IUPACtert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate
SMILESCc1cc(O)cc(C(=O)[C@H]2C(C)C(NC(=O)OC(C)(C)C)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C27H41NO4/c1-16-12-18(14-19(29)13-16)23(30)22-17(2)20(28-24(31)32-25(3,4)5)15-21-26(6,7)10-9-11-27(21,22)8/h12-14,17,20-22,29H,9-11,15H2,1-8H3,(H,28,31)/t17?,20?,21-,22+,27-/m0/s1
InChIKeyPSXJOTAEHQRBOJ-BNFRNLPXSA-N
MW443.63 g/mol
LogP6.27
Rot. Bonds3

About tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate

tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate (PubChem CID 90281596) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate
PubChem CID90281596
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Nametert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate
SMILESCc1cc(O)cc(C(=O)[C@H]2C(C)C(NC(=O)OC(C)(C)C)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C27H41NO4/c1-16-12-18(14-19(29)13-16)23(30)22-17(2)20(28-24(31)32-25(3,4)5)15-21-26(6,7)10-9-11-27(21,22)8/h12-14,17,20-22,29H,9-11,15H2,1-8H3,(H,28,31)/t17?,20?,21-,22+,27-/m0/s1
InChIKeyPSXJOTAEHQRBOJ-BNFRNLPXSA-N
XLogP6.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90290065
(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 76903299
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide
CID 90280525
2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine
CID 90280518
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxyspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]carbamate
CID 118144710
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-3-methylcyclopentyl]carbamate
CID 156510881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate (CID 90281596) is tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate is Cc1cc(O)cc(C(=O)[C@H]2C(C)C(NC(=O)OC(C)(C)C)C[C@H]3C(C)(C)CCC[C@]23C)c1.
What is the InChIKey of tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate?
The InChIKey is PSXJOTAEHQRBOJ-BNFRNLPXSA-N. The full InChI is InChI=1S/C27H41NO4/c1-16-12-18(14-19(29)13-16)23(30)22-17(2)20(28-24(31)32-25(3,4)5)15-21-26(6,7)10-9-11-27(21,22)8/h12-14,17,20-22,29H,9-11,15H2,1-8H3,(H,28,31)/t17?,20?,21-,22+,27-/m0/s1.
What are the key properties of tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate?
tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate has a molecular weight of 443.63 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 90281596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).