(4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid

C15H22O3 — CID 147140349

IUPAC(4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
SMILESC=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12
InChIInChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-/m1/s1
InChIKeyBRZGUFNKBGZBHW-AAVRWANBSA-N
MW250.34 g/mol
LogP2.62
Rot. Bonds2

About (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid

(4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid (PubChem CID 147140349) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
PubChem CID147140349
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
SMILESC=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12
InChIInChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-/m1/s1
InChIKeyBRZGUFNKBGZBHW-AAVRWANBSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
The IUPAC name of (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid (CID 147140349) is (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
The canonical SMILES for (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid is C=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12.
What is the InChIKey of (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
The InChIKey is BRZGUFNKBGZBHW-AAVRWANBSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-/m1/s1.
What are the key properties of (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
(4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 147140349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).