(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione

C16H20O3 — CID 10706468

IUPAC(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
SMILESCOC1=C[C@]2(C)CC(=O)C(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C16H20O3/c1-9(2)11-6-12-10(3)15(18)14(19-5)8-16(12,4)7-13(11)17/h6,8-9H,7H2,1-5H3/t16-/m0/s1
InChIKeyDRMIXJGFDXRPMS-INIZCTEOSA-N
MW260.33 g/mol
LogP2.98
Rot. Bonds2

About (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione

(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione (PubChem CID 10706468) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
PubChem CID10706468
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
SMILESCOC1=C[C@]2(C)CC(=O)C(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C16H20O3/c1-9(2)11-6-12-10(3)15(18)14(19-5)8-16(12,4)7-13(11)17/h6,8-9H,7H2,1-5H3/t16-/m0/s1
InChIKeyDRMIXJGFDXRPMS-INIZCTEOSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The IUPAC name of (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione (CID 10706468) is (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione.
What is the SMILES notation for (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The canonical SMILES for (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione is COC1=C[C@]2(C)CC(=O)C(C(C)C)=CC2=C(C)C1=O.
What is the InChIKey of (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The InChIKey is DRMIXJGFDXRPMS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20O3/c1-9(2)11-6-12-10(3)15(18)14(19-5)8-16(12,4)7-13(11)17/h6,8-9H,7H2,1-5H3/t16-/m0/s1.
What are the key properties of (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione has a molecular weight of 260.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione is sourced from PubChem (CID 10706468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).