(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione

C24H34O3 — CID 11417377

IUPAC(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESC=C(C)/C=C/C[C@H](C)[C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(OC(C)(C)C)C2=O
InChIInChI=1S/C24H34O3/c1-14(2)10-9-11-15(3)18-13-12-16(4)19-20(18)21(25)17(5)23(22(19)26)27-24(6,7)8/h9-10,15-16,18H,1,11-13H2,2-8H3/b10-9+/t15-,16-,18+/m0/s1
InChIKeyWYYGSBPVMUKYIC-RSHFNIINSA-N
MW370.53 g/mol
LogP5.73
Rot. Bonds5

About (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione

(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione (PubChem CID 11417377) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID11417377
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESC=C(C)/C=C/C[C@H](C)[C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(OC(C)(C)C)C2=O
InChIInChI=1S/C24H34O3/c1-14(2)10-9-11-15(3)18-13-12-16(4)19-20(18)21(25)17(5)23(22(19)26)27-24(6,7)8/h9-10,15-16,18H,1,11-13H2,2-8H3/b10-9+/t15-,16-,18+/m0/s1
InChIKeyWYYGSBPVMUKYIC-RSHFNIINSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.73
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': 'polyene', 'substructure': 'N/A'}

Analyze (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione with MolForge

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Related Compounds

Delta8-THCQ
CID 11370880
(inverted exclamation markA)-CBCQ
CID 146657629
(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
Heliotropinone A
CID 10402654
2-Methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
CID 11609092
(3R,4aS,5S)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 14287066
(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162911881
(5R,8R)-8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
CID 163052493
Daldinin A4
CID 163184243
Daldinin A3
CID 163184244
(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 11336418

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione (CID 11417377) is (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione is C=C(C)/C=C/C[C@H](C)[C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(OC(C)(C)C)C2=O.
What is the InChIKey of (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The InChIKey is WYYGSBPVMUKYIC-RSHFNIINSA-N. The full InChI is InChI=1S/C24H34O3/c1-14(2)10-9-11-15(3)18-13-12-16(4)19-20(18)21(25)17(5)23(22(19)26)27-24(6,7)8/h9-10,15-16,18H,1,11-13H2,2-8H3/b10-9+/t15-,16-,18+/m0/s1.
What are the key properties of (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione has a molecular weight of 370.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 11417377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).