(4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde

C36H60O2Si — CID 162418169

IUPAC(4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde
SMILESCC1(C)C=C[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H60O2Si/c1-30(2,3)39(11,12)38-29-16-17-33(8)27(32(29,6)7)15-18-35(10)28(33)14-13-25-26-23-31(4,5)19-21-36(26,24-37)22-20-34(25,35)9/h13,19,21,24,26-29H,14-18,20,22-23H2,1-12H3/t26?,27?,28?,29-,33-,34+,35+,36+/m0/s1
InChIKeyUQNHMJMCBZTNOF-OUMBLQEVSA-N
MW552.96 g/mol
LogP10.15
Rot. Bonds3

About (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde

(4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde (PubChem CID 162418169) has the molecular formula C36H60O2Si and a molecular weight of 552.96 g/mol. Its IUPAC name is (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde.

Molecular Properties

Compound Name(4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde
PubChem CID162418169
Molecular FormulaC36H60O2Si
Molecular Weight552.96 g/mol
Exact Mass552.44
IUPAC Name(4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde
SMILESCC1(C)C=C[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H60O2Si/c1-30(2,3)39(11,12)38-29-16-17-33(8)27(32(29,6)7)15-18-35(10)28(33)14-13-25-26-23-31(4,5)19-21-36(26,24-37)22-20-34(25,35)9/h13,19,21,24,26-29H,14-18,20,22-23H2,1-12H3/t26?,27?,28?,29-,33-,34+,35+,36+/m0/s1
InChIKeyUQNHMJMCBZTNOF-OUMBLQEVSA-N
XLogP10.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde with MolForge

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Related Compounds

Oleanoaldehyde
CID 14423521
Oleanolic aldehyde
CID 10321055
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 14423516
Npc86422
CID 14423519
2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetaldehyde
CID 44583866
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 14829106
Laxifolone A
CID 21629610
(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 87271969
trimethylsilyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-trimethylsilyloxy-9-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163045547
trimethylsilyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163193075
(8a-Formyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
CID 14829105
(1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 118697742

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde?
The IUPAC name of (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde (CID 162418169) is (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde.
What is the SMILES notation for (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde?
The canonical SMILES for (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde is CC1(C)C=C[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde?
The InChIKey is UQNHMJMCBZTNOF-OUMBLQEVSA-N. The full InChI is InChI=1S/C36H60O2Si/c1-30(2,3)39(11,12)38-29-16-17-33(8)27(32(29,6)7)15-18-35(10)28(33)14-13-25-26-23-31(4,5)19-21-36(26,24-37)22-20-34(25,35)9/h13,19,21,24,26-29H,14-18,20,22-23H2,1-12H3/t26?,27?,28?,29-,33-,34+,35+,36+/m0/s1.
What are the key properties of (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde?
(4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde has a molecular weight of 552.96 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carbaldehyde is sourced from PubChem (CID 162418169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).