4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde

C20H28O2 — CID 162930383

IUPAC4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde
SMILESCC1(C)CCCC2(C)C3CC=C(C=O)C(C=O)=CC3CCC12
InChIInChI=1S/C20H28O2/c1-19(2)9-4-10-20(3)17-7-5-15(12-21)16(13-22)11-14(17)6-8-18(19)20/h5,11-14,17-18H,4,6-10H2,1-3H3
InChIKeyKONNXEJVCJUNNK-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.50
Rot. Bonds2

About 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde

4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde (PubChem CID 162930383) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde.

Molecular Properties

Compound Name4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde
PubChem CID162930383
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde
SMILESCC1(C)CCCC2(C)C3CC=C(C=O)C(C=O)=CC3CCC12
InChIInChI=1S/C20H28O2/c1-19(2)9-4-10-20(3)17-7-5-15(12-21)16(13-22)11-14(17)6-8-18(19)20/h5,11-14,17-18H,4,6-10H2,1-3H3
InChIKeyKONNXEJVCJUNNK-UHFFFAOYSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.50
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

6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
(4,4,11b-trimethyl-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalen-9-yl)methanamine
CID 90467256
(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 118421468
(1S,2S,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbaldehyde
CID 14106834
(3aS,5aS,9aS,9bS)-6,6,9a-trimethyl-1,2,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][1]benzofuran
CID 134511769
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
(4aR,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 71767129
(4aR,6aR,7S,11aR,11bR)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162878858
(6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 5317451
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
(1R,4aS,4bR,6aR,10aS,10bS,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde
CID 163013359

Frequently Asked Questions

What is the IUPAC name of 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde?
The IUPAC name of 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde (CID 162930383) is 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde.
What is the SMILES notation for 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde?
The canonical SMILES for 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde is CC1(C)CCCC2(C)C3CC=C(C=O)C(C=O)=CC3CCC12.
What is the InChIKey of 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde?
The InChIKey is KONNXEJVCJUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-19(2)9-4-10-20(3)17-7-5-15(12-21)16(13-22)11-14(17)6-8-18(19)20/h5,11-14,17-18H,4,6-10H2,1-3H3.
What are the key properties of 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde?
4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde has a molecular weight of 300.44 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde is sourced from PubChem (CID 162930383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).