(1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

C15H24O3 — CID 10800819

IUPAC(1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](C=O)[C@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C15H24O3/c1-14(2)7-4-8-15(3)11(9-16)10(13(17)18)5-6-12(14)15/h9-12H,4-8H2,1-3H3,(H,17,18)/t10-,11+,12+,15-/m1/s1
InChIKeyBZINVECCUPWPJL-OXJKWZBOSA-N
MW252.35 g/mol
LogP3.13
Rot. Bonds2

About (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

(1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (PubChem CID 10800819) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
PubChem CID10800819
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](C=O)[C@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C15H24O3/c1-14(2)7-4-8-15(3)11(9-16)10(13(17)18)5-6-12(14)15/h9-12H,4-8H2,1-3H3,(H,17,18)/t10-,11+,12+,15-/m1/s1
InChIKeyBZINVECCUPWPJL-OXJKWZBOSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (CID 10800819) is (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is CC1(C)CCC[C@]2(C)[C@@H](C=O)[C@H](C(=O)O)CC[C@@H]12.
What is the InChIKey of (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The InChIKey is BZINVECCUPWPJL-OXJKWZBOSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)7-4-8-15(3)11(9-16)10(13(17)18)5-6-12(14)15/h9-12H,4-8H2,1-3H3,(H,17,18)/t10-,11+,12+,15-/m1/s1.
What are the key properties of (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
(1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 10800819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).