6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde

C21H32O3 — CID 78142515

IUPAC6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCOC1C(C=O)=CCC2C3=C(C(C)C)CCC3(C)CCC2(C)C1O
InChIInChI=1S/C21H32O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(17(15)20)7-6-14(12-22)18(24-5)19(21)23/h6,12-13,16,18-19,23H,7-11H2,1-5H3
InChIKeyCSMSQWRDDWOVOS-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.06
Rot. Bonds3

About 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde

6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde (PubChem CID 78142515) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
PubChem CID78142515
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCOC1C(C=O)=CCC2C3=C(C(C)C)CCC3(C)CCC2(C)C1O
InChIInChI=1S/C21H32O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(17(15)20)7-6-14(12-22)18(24-5)19(21)23/h6,12-13,16,18-19,23H,7-11H2,1-5H3
InChIKeyCSMSQWRDDWOVOS-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984521
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol
CID 10811991
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
methyl (3aS,5aR,10aR)-6-hydroxy-8-(hydroxymethyl)-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984523
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
CID 166831666
(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
CID 5317179
methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
CID 11121010
[(1S,2R,5R,10R,11S,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893793
[(1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893794
(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
CID 101056644

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde?
The IUPAC name of 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde (CID 78142515) is 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde.
What is the SMILES notation for 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde?
The canonical SMILES for 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde is COC1C(C=O)=CCC2C3=C(C(C)C)CCC3(C)CCC2(C)C1O.
What is the InChIKey of 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde?
The InChIKey is CSMSQWRDDWOVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(17(15)20)7-6-14(12-22)18(24-5)19(21)23/h6,12-13,16,18-19,23H,7-11H2,1-5H3.
What are the key properties of 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde?
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde has a molecular weight of 332.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde is sourced from PubChem (CID 78142515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).