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

Name: (4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₀O₃ — CID 101358444

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 CID	101358444
Molecular Formula	C₁₅H₂₀O₃
Molecular Weight	248.32 g/mol
Exact Mass	248.14
IUPAC Name	(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILES	COC1=C(C(C)C)C(=O)[C@@H]2CC=CC[C@]2(C)C1=O
InChI	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
InChIKey	CDEOXTYKCNEVJO-BONVTDFDSA-N
XLogP	2.67
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.32
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 101358444 — identifiers, structure, computed properties (public domain)

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