(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid

C21H40O2 — CID 175247701

IUPAC(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
SMILESCC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C.O=CO
InChIInChI=1S/C20H38.CH2O2/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6;2-1-3/h15-18H,7-14H2,1-6H3;1H,(H,2,3)/t15-,16+,17+,18+,20-;/m1./s1
InChIKeyRPUIFQJYEXIFKI-NFUWEGAASA-N
MW324.55 g/mol
LogP6.39
Rot. Bonds4

About (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid

(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid (PubChem CID 175247701) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid.

Molecular Properties

Compound Name(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
PubChem CID175247701
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
SMILESCC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C.O=CO
InChIInChI=1S/C20H38.CH2O2/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6;2-1-3/h15-18H,7-14H2,1-6H3;1H,(H,2,3)/t15-,16+,17+,18+,20-;/m1./s1
InChIKeyRPUIFQJYEXIFKI-NFUWEGAASA-N
XLogP6.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid with MolForge

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Related Compounds

(1S,2R,4bR,10aR)-1-[(3S)-3,7-dimethylnonyl]-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 91752429
ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667500
(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide
CID 67614500
(6S)-8-[(1R,2S,4bR,10aR)-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-6-methyloctan-2-one
CID 91752443
[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate
CID 166980234
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
(4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde
CID 123436435
2-(3,7-dimethylnonyl)-1,1,3-trimethylcyclohexane
CID 71374334
2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-2-enyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 145155251

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid?
The IUPAC name of (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid (CID 175247701) is (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid.
What is the SMILES notation for (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid?
The canonical SMILES for (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid is CC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C.O=CO.
What is the InChIKey of (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid?
The InChIKey is RPUIFQJYEXIFKI-NFUWEGAASA-N. The full InChI is InChI=1S/C20H38.CH2O2/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6;2-1-3/h15-18H,7-14H2,1-6H3;1H,(H,2,3)/t15-,16+,17+,18+,20-;/m1./s1.
What are the key properties of (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid?
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid has a molecular weight of 324.55 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid is sourced from PubChem (CID 175247701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).