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

C29H42O6 — CID 143696874

IUPAC5-[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
SMILESCC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C(C(C)O)CC[C@@H]3[C@H]([C@H]21)C3(C)C
InChIInChI=1S/C29H42O6/c1-14(2)11-21(22-26(34)18(12-30)25(33)19(13-31)27(22)35)29(6)10-9-17-16(15(3)32)7-8-20-24(23(17)29)28(20,4)5/h12-17,20-21,23-24,32-35H,7-11H2,1-6H3/t15?,16?,17-,20+,21?,23-,24+,29+/m0/s1
InChIKeyQOJWFBPDSQUVOQ-ZIUDUWFXSA-N
MW486.65 g/mol
LogP5.65
Rot. Bonds7

About 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

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 (PubChem CID 143696874) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID143696874
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name5-[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
SMILESCC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C(C(C)O)CC[C@@H]3[C@H]([C@H]21)C3(C)C
InChIInChI=1S/C29H42O6/c1-14(2)11-21(22-26(34)18(12-30)25(33)19(13-31)27(22)35)29(6)10-9-17-16(15(3)32)7-8-20-24(23(17)29)28(20,4)5/h12-17,20-21,23-24,32-35H,7-11H2,1-6H3/t15?,16?,17-,20+,21?,23-,24+,29+/m0/s1
InChIKeyQOJWFBPDSQUVOQ-ZIUDUWFXSA-N
XLogP5.65
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C(C(C)O)CC[C@@H]3[C@H]([C@H]21)C3(C)C.
What is the InChIKey of 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?
The InChIKey is QOJWFBPDSQUVOQ-ZIUDUWFXSA-N. The full InChI is InChI=1S/C29H42O6/c1-14(2)11-21(22-26(34)18(12-30)25(33)19(13-31)27(22)35)29(6)10-9-17-16(15(3)32)7-8-20-24(23(17)29)28(20,4)5/h12-17,20-21,23-24,32-35H,7-11H2,1-6H3/t15?,16?,17-,20+,21?,23-,24+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.65 g/mol, XLogP of 5.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143696874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).