(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione

C18H24O3 — CID 11989825

IUPAC(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESC=CC[C@H](C)[C@H]1CC[C@H](C)C2=C1C(OC)=C(C)C(=O)C2=O
InChIInChI=1S/C18H24O3/c1-6-7-10(2)13-9-8-11(3)14-15(13)18(21-5)12(4)16(19)17(14)20/h6,10-11,13H,1,7-9H2,2-5H3/t10-,11-,13+/m0/s1
InChIKeyBHJNMJGCMKHGSG-GMXVVIOVSA-N
MW288.39 g/mol
LogP3.61
Rot. Bonds4

About (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione

(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione (PubChem CID 11989825) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione.

Molecular Properties

Compound Name(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
PubChem CID11989825
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESC=CC[C@H](C)[C@H]1CC[C@H](C)C2=C1C(OC)=C(C)C(=O)C2=O
InChIInChI=1S/C18H24O3/c1-6-7-10(2)13-9-8-11(3)14-15(13)18(21-5)12(4)16(19)17(14)20/h6,10-11,13H,1,7-9H2,2-5H3/t10-,11-,13+/m0/s1
InChIKeyBHJNMJGCMKHGSG-GMXVVIOVSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-
CID 15699298
methyl (2E,4E,6E)-7-[(1S,4aS,8aR)-2-acetyl-3,6-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate
CID 168297234
(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one
CID 16104919
(7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
CID 162946405
(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 101324804
(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate
CID 102513184
Monascusazaphilone B
CID 139588625
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
(9R)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007671
Cmnpd11416
CID 5472716
Elisabethadione
CID 10267843

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The IUPAC name of (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione (CID 11989825) is (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione.
What is the SMILES notation for (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The canonical SMILES for (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione is C=CC[C@H](C)[C@H]1CC[C@H](C)C2=C1C(OC)=C(C)C(=O)C2=O.
What is the InChIKey of (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The InChIKey is BHJNMJGCMKHGSG-GMXVVIOVSA-N. The full InChI is InChI=1S/C18H24O3/c1-6-7-10(2)13-9-8-11(3)14-15(13)18(21-5)12(4)16(19)17(14)20/h6,10-11,13H,1,7-9H2,2-5H3/t10-,11-,13+/m0/s1.
What are the key properties of (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione has a molecular weight of 288.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione is sourced from PubChem (CID 11989825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).