[(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] 4-bromobenzoate

C27H41BrO3 — CID 46837457

IUPAC[(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] 4-bromobenzoate
SMILESC[C@H](CCOC(=O)c1ccc(Br)cc1)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C27H41BrO3/c1-19(14-18-31-24(29)20-8-10-21(28)11-9-20)7-12-23-26(4)16-6-15-25(2,3)22(26)13-17-27(23,5)30/h8-11,19,22-23,30H,6-7,12-18H2,1-5H3/t19-,22-,23+,26-,27+/m0/s1
InChIKeyILCHROVAJUIJCI-OFEMSCMUSA-N
MW493.53 g/mol
LogP7.41
Rot. Bonds7

About [(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] 4-bromobenzoate

[(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] 4-bromobenzoate (PubChem CID 46837457) has the molecular formula C27H41BrO3 and a molecular weight of 493.53 g/mol. Its IUPAC name is [(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] 4-bromobenzoate.

Molecular Properties

Compound Name[(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] 4-bromobenzoate
PubChem CID46837457
Molecular FormulaC27H41BrO3
Molecular Weight493.53 g/mol
Exact Mass492.22
IUPAC Name[(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] 4-bromobenzoate
SMILESC[C@H](CCOC(=O)c1ccc(Br)cc1)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C27H41BrO3/c1-19(14-18-31-24(29)20-8-10-21(28)11-9-20)7-12-23-26(4)16-6-15-25(2,3)22(26)13-17-27(23,5)30/h8-11,19,22-23,30H,6-7,12-18H2,1-5H3/t19-,22-,23+,26-,27+/m0/s1
InChIKeyILCHROVAJUIJCI-OFEMSCMUSA-N
XLogP7.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] 4-bromobenzoate?
The IUPAC name of [(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] 4-bromobenzoate (CID 46837457) is [(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] 4-bromobenzoate.
What is the SMILES notation for [(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] 4-bromobenzoate?
The canonical SMILES for [(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] 4-bromobenzoate is C[C@H](CCOC(=O)c1ccc(Br)cc1)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [(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] 4-bromobenzoate?
The InChIKey is ILCHROVAJUIJCI-OFEMSCMUSA-N. The full InChI is InChI=1S/C27H41BrO3/c1-19(14-18-31-24(29)20-8-10-21(28)11-9-20)7-12-23-26(4)16-6-15-25(2,3)22(26)13-17-27(23,5)30/h8-11,19,22-23,30H,6-7,12-18H2,1-5H3/t19-,22-,23+,26-,27+/m0/s1.
What are the key properties of [(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] 4-bromobenzoate?
[(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] 4-bromobenzoate has a molecular weight of 493.53 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 4-bromobenzoate is sourced from PubChem (CID 46837457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).