2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid

C15H18O4 — CID 132520160

IUPAC2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C
InChIInChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,9,11-12,16H,1,7H2,2-3H3,(H,18,19)/t9-,11-,12-,15+/m0/s1
InChIKeyPSBUPTRMQGNIJB-AVNXNWIJSA-N
MW262.31 g/mol
LogP1.72
Rot. Bonds2

About 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid

2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 132520160) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID132520160
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C
InChIInChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,9,11-12,16H,1,7H2,2-3H3,(H,18,19)/t9-,11-,12-,15+/m0/s1
InChIKeyPSBUPTRMQGNIJB-AVNXNWIJSA-N
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid (CID 132520160) is 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C.
What is the InChIKey of 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is PSBUPTRMQGNIJB-AVNXNWIJSA-N. The full InChI is InChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,9,11-12,16H,1,7H2,2-3H3,(H,18,19)/t9-,11-,12-,15+/m0/s1.
What are the key properties of 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 132520160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).