[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-methylpentanoate

C26H48O3 — CID 155510975

IUPAC[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-methylpentanoate
SMILESCCC(C)CC(=O)OCCC(C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C26H48O3/c1-8-19(2)18-23(27)29-17-13-20(3)10-11-22-25(6)15-9-14-24(4,5)21(25)12-16-26(22,7)28/h19-22,28H,8-18H2,1-7H3/t19?,20?,21-,22+,25-,26+/m0/s1
InChIKeyMGQFEMTUZLJHRZ-SMDOQLTHSA-N
MW408.67 g/mol
LogP6.77
Rot. Bonds9

About [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-methylpentanoate

[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-methylpentanoate (PubChem CID 155510975) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is [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-methylpentanoate.

Molecular Properties

Compound Name[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-methylpentanoate
PubChem CID155510975
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name[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-methylpentanoate
SMILESCCC(C)CC(=O)OCCC(C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C26H48O3/c1-8-19(2)18-23(27)29-17-13-20(3)10-11-22-25(6)15-9-14-24(4,5)21(25)12-16-26(22,7)28/h19-22,28H,8-18H2,1-7H3/t19?,20?,21-,22+,25-,26+/m0/s1
InChIKeyMGQFEMTUZLJHRZ-SMDOQLTHSA-N
XLogP6.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [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-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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-methylpentanoate?
The IUPAC name of [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-methylpentanoate (CID 155510975) is [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-methylpentanoate.
What is the SMILES notation for [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-methylpentanoate?
The canonical SMILES for [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-methylpentanoate is CCC(C)CC(=O)OCCC(C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [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-methylpentanoate?
The InChIKey is MGQFEMTUZLJHRZ-SMDOQLTHSA-N. The full InChI is InChI=1S/C26H48O3/c1-8-19(2)18-23(27)29-17-13-20(3)10-11-22-25(6)15-9-14-24(4,5)21(25)12-16-26(22,7)28/h19-22,28H,8-18H2,1-7H3/t19?,20?,21-,22+,25-,26+/m0/s1.
What are the key properties of [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-methylpentanoate?
[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-methylpentanoate has a molecular weight of 408.67 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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-methylpentanoate is sourced from PubChem (CID 155510975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).