3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde

C19H28O3 — CID 90467811

IUPAC3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
SMILESCC1(C)C(O)CCC2(C)C3CC=C(C=O)CC(=O)C3CCC12
InChIInChI=1S/C19H28O3/c1-18(2)16-7-5-13-14(19(16,3)9-8-17(18)22)6-4-12(11-20)10-15(13)21/h4,11,13-14,16-17,22H,5-10H2,1-3H3
InChIKeyCOHNQDNOWDMNPY-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.30
Rot. Bonds1

About 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde

3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde (PubChem CID 90467811) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
PubChem CID90467811
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
SMILESCC1(C)C(O)CCC2(C)C3CC=C(C=O)CC(=O)C3CCC12
InChIInChI=1S/C19H28O3/c1-18(2)16-7-5-13-14(19(16,3)9-8-17(18)22)6-4-12(11-20)10-15(13)21/h4,11,13-14,16-17,22H,5-10H2,1-3H3
InChIKeyCOHNQDNOWDMNPY-UHFFFAOYSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2R,4aS,4bR,8S,8aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-ol
CID 90659291
6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde
CID 158951614
(1S,6R,8S,11R,12S,15S,16R,19S,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-en-5-one
CID 101297705
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol
CID 72820382
10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 3649554
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
(1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 162885433
2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal
CID 90644262
(3R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163049113
(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 101277263
(4aS,6aR,6bR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 139305488

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
The IUPAC name of 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde (CID 90467811) is 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
The canonical SMILES for 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde is CC1(C)C(O)CCC2(C)C3CC=C(C=O)CC(=O)C3CCC12.
What is the InChIKey of 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
The InChIKey is COHNQDNOWDMNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-18(2)16-7-5-13-14(19(16,3)9-8-17(18)22)6-4-12(11-20)10-15(13)21/h4,11,13-14,16-17,22H,5-10H2,1-3H3.
What are the key properties of 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde has a molecular weight of 304.43 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde is sourced from PubChem (CID 90467811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).