2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde

C28H40O6 — CID 87563309

IUPAC2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
SMILESCC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2C3C(CCC12C)C3(C)C
InChIInChI=1S/C28H40O6/c1-14(2)11-15(20-23(32)16(12-29)22(31)17(13-30)24(20)33)18-8-10-28(6,34)25-21-19(26(21,3)4)7-9-27(18,25)5/h12-15,18-19,21,25,31-34H,7-11H2,1-6H3
InChIKeyHWFSHYBHNVCQPE-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.41
Rot. Bonds6

About 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde

2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde (PubChem CID 87563309) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
PubChem CID87563309
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
SMILESCC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2C3C(CCC12C)C3(C)C
InChIInChI=1S/C28H40O6/c1-14(2)11-15(20-23(32)16(12-29)22(31)17(13-30)24(20)33)18-8-10-28(6,34)25-21-19(26(21,3)4)7-9-27(18,25)5/h12-15,18-19,21,25,31-34H,7-11H2,1-6H3
InChIKeyHWFSHYBHNVCQPE-UHFFFAOYSA-N
XLogP5.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde with MolForge

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Related Compounds

5-[(1R)-1-[(1aS,3aS,4S,7R,7bR)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 171319894
5-[(1S)-1-[(1S,4R,4aR,6S,8aR)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 163091115
5-[1-[(1aR,4aR,7S,7aS,7bR)-4-(1-hydroxyethyl)-1,1,7-trimethyl-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 143696874
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-[(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-[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
acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 143696872
(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde
CID 162932728
(1aS,3aR,7S,7bS)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-7-ol
CID 91749826
5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 44566862
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde?
The IUPAC name of 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde (CID 87563309) is 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde is CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2C3C(CCC12C)C3(C)C.
What is the InChIKey of 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde?
The InChIKey is HWFSHYBHNVCQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-14(2)11-15(20-23(32)16(12-29)22(31)17(13-30)24(20)33)18-8-10-28(6,34)25-21-19(26(21,3)4)7-9-27(18,25)5/h12-15,18-19,21,25,31-34H,7-11H2,1-6H3.
What are the key properties of 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde?
2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde has a molecular weight of 472.62 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-5-[1-[(7R)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 87563309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).