(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione

C15H20O3 — CID 101358444

IUPAC(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)[C@@H]2CC=CC[C@]2(C)C1=O
InChIInChI=1S/C15H20O3/c1-9(2)11-12(16)10-7-5-6-8-15(10,3)14(17)13(11)18-4/h5-6,9-10H,7-8H2,1-4H3/t10-,15-/m0/s1
InChIKeyCDEOXTYKCNEVJO-BONVTDFDSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds2

About (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 101358444) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID101358444
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)[C@@H]2CC=CC[C@]2(C)C1=O
InChIInChI=1S/C15H20O3/c1-9(2)11-12(16)10-7-5-6-8-15(10,3)14(17)13(11)18-4/h5-6,9-10H,7-8H2,1-4H3/t10-,15-/m0/s1
InChIKeyCDEOXTYKCNEVJO-BONVTDFDSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 101358444) is (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=C(C(C)C)C(=O)[C@@H]2CC=CC[C@]2(C)C1=O.
What is the InChIKey of (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is CDEOXTYKCNEVJO-BONVTDFDSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)11-12(16)10-7-5-6-8-15(10,3)14(17)13(11)18-4/h5-6,9-10H,7-8H2,1-4H3/t10-,15-/m0/s1.
What are the key properties of (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 101358444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).