(3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid

C16H24O3 — CID 162867904

IUPAC(3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCO[C@H]1CC2=C(C)CC[C@@H](C(C)C)[C@H]2C=C1C(=O)O
InChIInChI=1S/C16H24O3/c1-9(2)11-6-5-10(3)12-8-15(19-4)14(16(17)18)7-13(11)12/h7,9,11,13,15H,5-6,8H2,1-4H3,(H,17,18)/t11-,13+,15-/m0/s1
InChIKeyREZDTXWWKPWVRA-LNSITVRQSA-N
MW264.36 g/mol
LogP3.41
Rot. Bonds3

About (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid

(3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (PubChem CID 162867904) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID162867904
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCO[C@H]1CC2=C(C)CC[C@@H](C(C)C)[C@H]2C=C1C(=O)O
InChIInChI=1S/C16H24O3/c1-9(2)11-6-5-10(3)12-8-15(19-4)14(16(17)18)7-13(11)12/h7,9,11,13,15H,5-6,8H2,1-4H3,(H,17,18)/t11-,13+,15-/m0/s1
InChIKeyREZDTXWWKPWVRA-LNSITVRQSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (CID 162867904) is (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid is CO[C@H]1CC2=C(C)CC[C@@H](C(C)C)[C@H]2C=C1C(=O)O.
What is the InChIKey of (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is REZDTXWWKPWVRA-LNSITVRQSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(2)11-6-5-10(3)12-8-15(19-4)14(16(17)18)7-13(11)12/h7,9,11,13,15H,5-6,8H2,1-4H3,(H,17,18)/t11-,13+,15-/m0/s1.
What are the key properties of (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
(3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 264.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 162867904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).