2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid

C15H20O3 — CID 164622218

IUPAC2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H20O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h5,7,11,13,16H,2,4,6,8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1
InChIKeySBHNHBALJCUXCF-WHOFXGATSA-N
MW248.32 g/mol
LogP2.68
Rot. Bonds2

About 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid

2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 164622218) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID164622218
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H20O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h5,7,11,13,16H,2,4,6,8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1
InChIKeySBHNHBALJCUXCF-WHOFXGATSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

PI 201
CID 9795706
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14527143
2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 10353893
9R-Hydroxycallicarpic Acid A
CID 25243665
Volvalerenic Acid C
CID 46938448
4,6-Diene-1beta,14-dihydroxyeudesma-3-one
CID 50901153
2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 164611802
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 164619409
2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 164623663
Ochracene H
CID 95790322
2-[(2R,4aR,5R,7R,8R)-5,7-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 10515891
2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 10849383

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid (CID 164622218) is 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)[C@@H](O)C1.
What is the InChIKey of 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is SBHNHBALJCUXCF-WHOFXGATSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h5,7,11,13,16H,2,4,6,8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1.
What are the key properties of 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 164622218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).