(6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione

C18H22O4 — CID 162938010

IUPAC(6R,7S)-7-ethenyl-2,3-dimethoxy-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(OC)=C(OC)C2=O
InChIInChI=1S/C18H22O4/c1-7-18(4)9-12-11(8-13(18)10(2)3)14(19)16(21-5)17(22-6)15(12)20/h7,13H,1-2,8-9H2,3-6H3/t13-,18-/m1/s1
InChIKeyKUMTUFPJQNENGL-FZKQIMNGSA-N
MW302.37 g/mol
LogP3.12
Rot. Bonds4

About (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione

(6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione (PubChem CID 162938010) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione.

Molecular Properties

Compound Name(6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
PubChem CID162938010
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(6R,7S)-7-ethenyl-2,3-dimethoxy-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(OC)=C(OC)C2=O
InChIInChI=1S/C18H22O4/c1-7-18(4)9-12-11(8-13(18)10(2)3)14(19)16(21-5)17(22-6)15(12)20/h7,13H,1-2,8-9H2,3-6H3/t13-,18-/m1/s1
InChIKeyKUMTUFPJQNENGL-FZKQIMNGSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Bolinaquinone
CID 10066979
Ilimaquinone
CID 72291
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
3-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11187469
3-[[(1R,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 71726091
2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 13917509
5-epi-Ilimaquinone
CID 21727418
Isospongiaquinone
CID 11810478
(4aS,7S,7aR,12bR)-10-methoxy-4a,7,7a-trimethyl-4-methylidene-2,3,5,6,7,8-hexahydro-1H-benzo[f]fluorene-9,12-dione
CID 127042559
6'-Methyl illimaquinone
CID 452505
5-Epi-Isospongiaquinone
CID 10089796
Taiwaniaquinone G
CID 25199270

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
The IUPAC name of (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione (CID 162938010) is (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione.
What is the SMILES notation for (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
The canonical SMILES for (6R,7S)-7-ethenyl-2,3-dimethoxy-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(OC)=C(OC)C2=O.
What is the InChIKey of (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
The InChIKey is KUMTUFPJQNENGL-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H22O4/c1-7-18(4)9-12-11(8-13(18)10(2)3)14(19)16(21-5)17(22-6)15(12)20/h7,13H,1-2,8-9H2,3-6H3/t13-,18-/m1/s1.
What are the key properties of (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione?
(6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione has a molecular weight of 302.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione is sourced from PubChem (CID 162938010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).