5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

C25H34O6 — CID 89258732

IUPAC5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILESC=C1CC[C@H](C(C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12
InChIInChI=1S/C25H34O6/c1-13-6-7-18(25(5)9-8-15(10-19(13)25)24(3,4)31)14(2)20-22(29)16(11-26)21(28)17(12-27)23(20)30/h11-12,14-15,18-19,28-31H,1,6-10H2,2-5H3/t14?,15-,18+,19+,25+/m0/s1
InChIKeyDPKWUSNIIDKOAS-GUKQYEEYSA-N
MW430.54 g/mol
LogP4.69
Rot. Bonds5

About 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde (PubChem CID 89258732) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID89258732
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILESC=C1CC[C@H](C(C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12
InChIInChI=1S/C25H34O6/c1-13-6-7-18(25(5)9-8-15(10-19(13)25)24(3,4)31)14(2)20-22(29)16(11-26)21(28)17(12-27)23(20)30/h11-12,14-15,18-19,28-31H,1,6-10H2,2-5H3/t14?,15-,18+,19+,25+/m0/s1
InChIKeyDPKWUSNIIDKOAS-GUKQYEEYSA-N
XLogP4.69
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 164787898
(1R,3S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,3-diol
CID 14805263
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
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
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
5-[(1R)-1-[(1aS,4aR,7R,7aS,7bS)-1a,7,7b-trimethyl-4-methylidene-2,3,4a,5,6,7a-hexahydro-1H-cyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 98042541
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
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(4aS,6S,8aS)-4a-hydroxy-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 172677212
2-[4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol
CID 163027989
2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
CID 73001740

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The IUPAC name of 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde (CID 89258732) is 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde is C=C1CC[C@H](C(C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12.
What is the InChIKey of 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The InChIKey is DPKWUSNIIDKOAS-GUKQYEEYSA-N. The full InChI is InChI=1S/C25H34O6/c1-13-6-7-18(25(5)9-8-15(10-19(13)25)24(3,4)31)14(2)20-22(29)16(11-26)21(28)17(12-27)23(20)30/h11-12,14-15,18-19,28-31H,1,6-10H2,2-5H3/t14?,15-,18+,19+,25+/m0/s1.
What are the key properties of 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde has a molecular weight of 430.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 89258732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).