(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione

C15H20O2 — CID 72715093

IUPAC(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
SMILESC=C(C)[C@@H]1CC(=O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3/t10-,11-,15+/m1/s1
InChIKeyCEDQTRQWBOXWOT-HFAKWTLXSA-N
MW232.32 g/mol
LogP3.08
Rot. Bonds1

About (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione

(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione (PubChem CID 72715093) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione.

Molecular Properties

Compound Name(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
PubChem CID72715093
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
SMILESC=C(C)[C@@H]1CC(=O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3/t10-,11-,15+/m1/s1
InChIKeyCEDQTRQWBOXWOT-HFAKWTLXSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
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,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
The IUPAC name of (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione (CID 72715093) is (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione.
What is the SMILES notation for (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
The canonical SMILES for (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione is C=C(C)[C@@H]1CC(=O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
The InChIKey is CEDQTRQWBOXWOT-HFAKWTLXSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3/t10-,11-,15+/m1/s1.
What are the key properties of (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione has a molecular weight of 232.32 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione is sourced from PubChem (CID 72715093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).