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

C28H38O5 — CID 98042541

IUPAC5-[(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
SMILESC=C1CC[C@@]2(C)C[C@@]2(C)[C@H]2[C@H]1CC[C@]2(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O
InChIInChI=1S/C28H38O5/c1-15(2)11-20(21-23(32)18(12-29)22(31)19(13-30)24(21)33)27(5)10-8-17-16(3)7-9-26(4)14-28(26,6)25(17)27/h12-13,15,17,20,25,31-33H,3,7-11,14H2,1-2,4-6H3/t17-,20-,25-,26-,27+,28-/m0/s1
InChIKeyXELFFJRYLFQFHL-KPIUDDHLSA-N
MW454.61 g/mol
LogP6.36
Rot. Bonds6

About 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

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 (PubChem CID 98042541) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID98042541
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name5-[(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
SMILESC=C1CC[C@@]2(C)C[C@@]2(C)[C@H]2[C@H]1CC[C@]2(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O
InChIInChI=1S/C28H38O5/c1-15(2)11-20(21-23(32)18(12-29)22(31)19(13-30)24(21)33)27(5)10-8-17-16(3)7-9-26(4)14-28(26,6)25(17)27/h12-13,15,17,20,25,31-33H,3,7-11,14H2,1-2,4-6H3/t17-,20-,25-,26-,27+,28-/m0/s1
InChIKeyXELFFJRYLFQFHL-KPIUDDHLSA-N
XLogP6.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@@]2(C)C[C@@]2(C)[C@H]2[C@H]1CC[C@]2(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O.
What is the InChIKey of 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?
The InChIKey is XELFFJRYLFQFHL-KPIUDDHLSA-N. The full InChI is InChI=1S/C28H38O5/c1-15(2)11-20(21-23(32)18(12-29)22(31)19(13-30)24(21)33)27(5)10-8-17-16(3)7-9-26(4)14-28(26,6)25(17)27/h12-13,15,17,20,25,31-33H,3,7-11,14H2,1-2,4-6H3/t17-,20-,25-,26-,27+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.61 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98042541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).