(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione

C17H20O3 — CID 162911881

IUPAC(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
SMILESC=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)C(=O)C=C(OC)C2=O
InChIInChI=1S/C17H20O3/c1-6-17(4)9-12-11(7-13(17)10(2)3)14(18)8-15(20-5)16(12)19/h6,8,13H,1-2,7,9H2,3-5H3/t13-,17-/m0/s1
InChIKeyJGQRGTHAFFLZCG-GUYCJALGSA-N
MW272.34 g/mol
LogP3.14
Rot. Bonds3

About (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione

(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione (PubChem CID 162911881) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione.

Molecular Properties

Compound Name(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
PubChem CID162911881
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
SMILESC=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)C(=O)C=C(OC)C2=O
InChIInChI=1S/C17H20O3/c1-6-17(4)9-12-11(7-13(17)10(2)3)14(18)8-15(20-5)16(12)19/h6,8,13H,1-2,7,9H2,3-5H3/t13-,17-/m0/s1
InChIKeyJGQRGTHAFFLZCG-GUYCJALGSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
The IUPAC name of (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione (CID 162911881) is (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione.
What is the SMILES notation for (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
The canonical SMILES for (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione is C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)C(=O)C=C(OC)C2=O.
What is the InChIKey of (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
The InChIKey is JGQRGTHAFFLZCG-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20O3/c1-6-17(4)9-12-11(7-13(17)10(2)3)14(18)8-15(20-5)16(12)19/h6,8,13H,1-2,7,9H2,3-5H3/t13-,17-/m0/s1.
What are the key properties of (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione has a molecular weight of 272.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione is sourced from PubChem (CID 162911881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).