(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

C21H32O2 — CID 118421468

IUPAC(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
SMILESC[C@@H]1CC(C=O)=CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C=O
InChIInChI=1S/C21H32O2/c1-15-12-16(13-22)6-7-18-20(4)10-5-9-19(2,3)17(20)8-11-21(15,18)14-23/h6,13-15,17-18H,5,7-12H2,1-4H3/t15-,17?,18?,20+,21-/m1/s1
InChIKeyHQECQINWVFFJSS-SDKHASNESA-N
MW316.49 g/mol
LogP4.97
Rot. Bonds2

About (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde (PubChem CID 118421468) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde.

Molecular Properties

Compound Name(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
PubChem CID118421468
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
SMILESC[C@@H]1CC(C=O)=CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C=O
InChIInChI=1S/C21H32O2/c1-15-12-16(13-22)6-7-18-20(4)10-5-9-19(2,3)17(20)8-11-21(15,18)14-23/h6,13-15,17-18H,5,7-12H2,1-4H3/t15-,17?,18?,20+,21-/m1/s1
InChIKeyHQECQINWVFFJSS-SDKHASNESA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde with MolForge

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Related Compounds

(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
(4aS,6aS,7S,11aR,11bS)-7-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162911338
(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
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
(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
(1R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
CID 50987575
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
CID 90467810
2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
CID 143713714
4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde
CID 162930383

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
The IUPAC name of (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) is (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde.
What is the SMILES notation for (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
The canonical SMILES for (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde is C[C@@H]1CC(C=O)=CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C=O.
What is the InChIKey of (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
The InChIKey is HQECQINWVFFJSS-SDKHASNESA-N. The full InChI is InChI=1S/C21H32O2/c1-15-12-16(13-22)6-7-18-20(4)10-5-9-19(2,3)17(20)8-11-21(15,18)14-23/h6,13-15,17-18H,5,7-12H2,1-4H3/t15-,17?,18?,20+,21-/m1/s1.
What are the key properties of (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde has a molecular weight of 316.49 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde is sourced from PubChem (CID 118421468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).