[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C40H64O5 — CID 159177993

IUPAC[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@@H](C)[C@H](C(C)C)C21.CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@H](C(C)C)C21
InChIInChI=1S/C21H34O2.C19H30O3/c1-8-21(6,7)20(22)23-17-12-14(4)11-16-10-9-15(5)18(13(2)3)19(16)17;1-6-12(4)19(21)22-16-10-15(20)9-14-8-7-13(5)17(11(2)3)18(14)16/h9-11,13-15,17-19H,8,12H2,1-7H3;7-9,11-13,15-18,20H,6,10H2,1-5H3/t14-,15+,17-,18-,19?;12-,13+,15-,16-,17-,18?/m00/s1
InChIKeyKMNJPEQISACNEQ-LKSLNTSNSA-N
MW624.95 g/mol
LogP9.12
Rot. Bonds8

About [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 159177993) has the molecular formula C40H64O5 and a molecular weight of 624.95 g/mol. Its IUPAC name is [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID159177993
Molecular FormulaC40H64O5
Molecular Weight624.95 g/mol
Exact Mass624.48
IUPAC Name[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@@H](C)[C@H](C(C)C)C21.CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@H](C(C)C)C21
InChIInChI=1S/C21H34O2.C19H30O3/c1-8-21(6,7)20(22)23-17-12-14(4)11-16-10-9-15(5)18(13(2)3)19(16)17;1-6-12(4)19(21)22-16-10-15(20)9-14-8-7-13(5)17(11(2)3)18(14)16/h9-11,13-15,17-19H,8,12H2,1-7H3;7-9,11-13,15-18,20H,6,10H2,1-5H3/t14-,15+,17-,18-,19?;12-,13+,15-,16-,17-,18?/m00/s1
InChIKeyKMNJPEQISACNEQ-LKSLNTSNSA-N
XLogP9.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Related Compounds

[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 70955976
[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59996496
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 66658880
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[(1S,7S,8S,8aR)-8-(3,3-dimethylbutyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59365096
(3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane
CID 161151906
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155247170
[(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10740129
[(1S,3S,7S,8S)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 71070941
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 89079886
[3,7-dimethyl-8-(3,5,7-trihydroxyheptyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 20678451
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 143811063

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 159177993) is [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@@H](C)[C@H](C(C)C)C21.CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@H](C(C)C)C21.
What is the InChIKey of [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is KMNJPEQISACNEQ-LKSLNTSNSA-N. The full InChI is InChI=1S/C21H34O2.C19H30O3/c1-8-21(6,7)20(22)23-17-12-14(4)11-16-10-9-15(5)18(13(2)3)19(16)17;1-6-12(4)19(21)22-16-10-15(20)9-14-8-7-13(5)17(11(2)3)18(14)16/h9-11,13-15,17-19H,8,12H2,1-7H3;7-9,11-13,15-18,20H,6,10H2,1-5H3/t14-,15+,17-,18-,19?;12-,13+,15-,16-,17-,18?/m00/s1.
What are the key properties of [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 624.95 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 159177993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).