3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde

C20H32O4 — CID 90467810

IUPAC3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
SMILESCC1(C)C(O)CCC2(C)C1CCC1(CO)C(O)CC(C=O)=CCC21
InChIInChI=1S/C20H32O4/c1-18(2)14-6-9-20(12-22)15(19(14,3)8-7-16(18)23)5-4-13(11-21)10-17(20)24/h4,11,14-17,22-24H,5-10,12H2,1-3H3
InChIKeyIHLWUZCZSSGXTH-UHFFFAOYSA-N
MW336.47 g/mol
LogP2.46
Rot. Bonds2

About 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde

3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde (PubChem CID 90467810) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde.

Molecular Properties

Compound Name3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
PubChem CID90467810
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
SMILESCC1(C)C(O)CCC2(C)C1CCC1(CO)C(O)CC(C=O)=CCC21
InChIInChI=1S/C20H32O4/c1-18(2)14-6-9-20(12-22)15(19(14,3)8-7-16(18)23)5-4-13(11-21)10-17(20)24/h4,11,14-17,22-24H,5-10,12H2,1-3H3
InChIKeyIHLWUZCZSSGXTH-UHFFFAOYSA-N
XLogP2.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde with MolForge

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Related Compounds

(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
(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
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
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
(3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
CID 162980053
(1S,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10-diol
CID 162911398
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149
(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
The IUPAC name of 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) is 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde.
What is the SMILES notation for 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
The canonical SMILES for 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde is CC1(C)C(O)CCC2(C)C1CCC1(CO)C(O)CC(C=O)=CCC21.
What is the InChIKey of 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
The InChIKey is IHLWUZCZSSGXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-18(2)14-6-9-20(12-22)15(19(14,3)8-7-16(18)23)5-4-13(11-21)10-17(20)24/h4,11,14-17,22-24H,5-10,12H2,1-3H3.
What are the key properties of 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde?
3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde has a molecular weight of 336.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde is sourced from PubChem (CID 90467810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).