(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

C21H30O2 — CID 177144219

IUPAC(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
SMILESCCO[C@H]1CC(C=O)=CC=C2C3=C(C(C)C)CC[C@]3(C)CCC21
InChIInChI=1S/C21H30O2/c1-5-23-19-12-15(13-22)6-7-18-17(19)9-11-21(4)10-8-16(14(2)3)20(18)21/h6-7,13-14,17,19H,5,8-12H2,1-4H3/t17?,19-,21+/m0/s1
InChIKeyDTPZHCLHLJMHEE-QJUSXVFHSA-N
MW314.47 g/mol
LogP5.01
Rot. Bonds4

About (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde (PubChem CID 177144219) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde.

Molecular Properties

Compound Name(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
PubChem CID177144219
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
SMILESCCO[C@H]1CC(C=O)=CC=C2C3=C(C(C)C)CC[C@]3(C)CCC21
InChIInChI=1S/C21H30O2/c1-5-23-19-12-15(13-22)6-7-18-17(19)9-11-21(4)10-8-16(14(2)3)20(18)21/h6-7,13-14,17,19H,5,8-12H2,1-4H3/t17?,19-,21+/m0/s1
InChIKeyDTPZHCLHLJMHEE-QJUSXVFHSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270
N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
CID 177144297
(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144267
(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
CID 5317177
N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide
CID 177144247
6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
CID 85146869
N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide
CID 177144212
N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine
CID 177144117
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
(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
CID 177144158
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
5-chlorocyclohexa-1,3-diene-1-carbaldehyde
CID 166963404

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The IUPAC name of (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde (CID 177144219) is (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde.
What is the SMILES notation for (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The canonical SMILES for (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde is CCO[C@H]1CC(C=O)=CC=C2C3=C(C(C)C)CC[C@]3(C)CCC21.
What is the InChIKey of (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The InChIKey is DTPZHCLHLJMHEE-QJUSXVFHSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-23-19-12-15(13-22)6-7-18-17(19)9-11-21(4)10-8-16(14(2)3)20(18)21/h6-7,13-14,17,19H,5,8-12H2,1-4H3/t17?,19-,21+/m0/s1.
What are the key properties of (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde has a molecular weight of 314.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde is sourced from PubChem (CID 177144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).