(1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one

C15H20O3 — CID 10586644

IUPAC(1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=C(CO)C(=O)[C@H]1CCC2=CC(=O)C[C@H](C)[C@]21C
InChIInChI=1S/C15H20O3/c1-9(8-16)14(18)13-5-4-11-7-12(17)6-10(2)15(11,13)3/h7,10,13,16H,1,4-6,8H2,2-3H3/t10-,13+,15+/m0/s1
InChIKeyHSEYGUUBMYCCIJ-PSOPSSQASA-N
MW248.32 g/mol
LogP2.06
Rot. Bonds3

About (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 10586644) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID10586644
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=C(CO)C(=O)[C@H]1CCC2=CC(=O)C[C@H](C)[C@]21C
InChIInChI=1S/C15H20O3/c1-9(8-16)14(18)13-5-4-11-7-12(17)6-10(2)15(11,13)3/h7,10,13,16H,1,4-6,8H2,2-3H3/t10-,13+,15+/m0/s1
InChIKeyHSEYGUUBMYCCIJ-PSOPSSQASA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 10586644) is (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one is C=C(CO)C(=O)[C@H]1CCC2=CC(=O)C[C@H](C)[C@]21C.
What is the InChIKey of (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is HSEYGUUBMYCCIJ-PSOPSSQASA-N. The full InChI is InChI=1S/C15H20O3/c1-9(8-16)14(18)13-5-4-11-7-12(17)6-10(2)15(11,13)3/h7,10,13,16H,1,4-6,8H2,2-3H3/t10-,13+,15+/m0/s1.
What are the key properties of (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 10586644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).