3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

C28H38O5 — CID 132541818

IUPAC3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
SMILESC=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H](Cc3c(O)c(C=O)c(O)c(C(=O)CC(C)C)c3O)[C@]2(C)CC1
InChIInChI=1S/C28H38O5/c1-15(2)11-23(30)24-26(32)20(25(31)21(14-29)27(24)33)13-19-8-7-17(5)22-12-18(16(3)4)9-10-28(19,22)6/h12,14-15,17-19,31-33H,3,7-11,13H2,1-2,4-6H3/t17-,18-,19-,28-/m0/s1
InChIKeyMPZHGGPKPUVVQU-DHYNVXFASA-N
MW454.61 g/mol
LogP6.35
Rot. Bonds7

About 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde (PubChem CID 132541818) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde.

Molecular Properties

Compound Name3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
PubChem CID132541818
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
SMILESC=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H](Cc3c(O)c(C=O)c(O)c(C(=O)CC(C)C)c3O)[C@]2(C)CC1
InChIInChI=1S/C28H38O5/c1-15(2)11-23(30)24-26(32)20(25(31)21(14-29)27(24)33)13-19-8-7-17(5)22-12-18(16(3)4)9-10-28(19,22)6/h12,14-15,17-19,31-33H,3,7-11,13H2,1-2,4-6H3/t17-,18-,19-,28-/m0/s1
InChIKeyMPZHGGPKPUVVQU-DHYNVXFASA-N
XLogP6.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde with MolForge

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Related Compounds

5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 134138476
5-[(1R)-1-[(4R,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 155551719
5-[1-[(1S,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 129316623
1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde
CID 85283357
5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde
CID 162960106
(3R)-5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde
CID 162960107
14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde
CID 74041680
(1R,2S,4S,7E,11S)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde
CID 163186421
1-[(2S,4aS,8R)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]ethanone
CID 91749515
(1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde
CID 58120327
3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one
CID 54356806
1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
CID 54327994

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
The IUPAC name of 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde (CID 132541818) is 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde.
What is the SMILES notation for 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
The canonical SMILES for 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde is C=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H](Cc3c(O)c(C=O)c(O)c(C(=O)CC(C)C)c3O)[C@]2(C)CC1.
What is the InChIKey of 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
The InChIKey is MPZHGGPKPUVVQU-DHYNVXFASA-N. The full InChI is InChI=1S/C28H38O5/c1-15(2)11-23(30)24-26(32)20(25(31)21(14-29)27(24)33)13-19-8-7-17(5)22-12-18(16(3)4)9-10-28(19,22)6/h12,14-15,17-19,31-33H,3,7-11,13H2,1-2,4-6H3/t17-,18-,19-,28-/m0/s1.
What are the key properties of 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde has a molecular weight of 454.61 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde is sourced from PubChem (CID 132541818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).