(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

C21H32O3 — CID 162911338

IUPAC(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
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)C[C@H](CO)[C@]3(C=O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-19(2)8-4-9-20(3)17(19)7-10-21(14-24)16(13-23)11-15(12-22)5-6-18(20)21/h5,12,14,16-18,23H,4,6-11,13H2,1-3H3/t16-,17+,18-,20+,21-/m1/s1
InChIKeyJOKFOZRVFLIBRS-MTFRMWQMSA-N
MW332.48 g/mol
LogP3.94
Rot. Bonds3

About (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

(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 (PubChem CID 162911338) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162911338
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(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
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)C[C@H](CO)[C@]3(C=O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-19(2)8-4-9-20(3)17(19)7-10-21(14-24)16(13-23)11-15(12-22)5-6-18(20)21/h5,12,14,16-18,23H,4,6-11,13H2,1-3H3/t16-,17+,18-,20+,21-/m1/s1
InChIKeyJOKFOZRVFLIBRS-MTFRMWQMSA-N
XLogP3.94
TPSA54.37 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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
(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
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
(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
(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
CID 118421466
[(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
(1S,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 10955280
(1S,2R,4aS,8aR)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 101048550
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)C[C@H](CO)[C@]3(C=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JOKFOZRVFLIBRS-MTFRMWQMSA-N. The full InChI is InChI=1S/C21H32O3/c1-19(2)8-4-9-20(3)17(19)7-10-21(14-24)16(13-23)11-15(12-22)5-6-18(20)21/h5,12,14,16-18,23H,4,6-11,13H2,1-3H3/t16-,17+,18-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162911338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).