(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde

C26H44O2Si — CID 11811791

IUPAC(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde
SMILESCC1=C(C=O)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]34C)[C@H]2CC1
InChIInChI=1S/C26H44O2Si/c1-18-10-11-20-23(5,19(18)16-27)13-12-21-24(20,6)14-15-26(17-25(21,26)7)28-29(8,9)22(2,3)4/h16,20-21H,10-15,17H2,1-9H3/t20-,21+,23-,24+,25-,26+/m0/s1
InChIKeyGJHGXSONFPORAL-HCWFNAMGSA-N
MW416.72 g/mol
LogP7.30
Rot. Bonds3

About (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde

(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde (PubChem CID 11811791) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde.

Molecular Properties

Compound Name(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde
PubChem CID11811791
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde
SMILESCC1=C(C=O)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]34C)[C@H]2CC1
InChIInChI=1S/C26H44O2Si/c1-18-10-11-20-23(5,19(18)16-27)13-12-21-24(20,6)14-15-26(17-25(21,26)7)28-29(8,9)22(2,3)4/h16,20-21H,10-15,17H2,1-9H3/t20-,21+,23-,24+,25-,26+/m0/s1
InChIKeyGJHGXSONFPORAL-HCWFNAMGSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.30
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'}

Analyze (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one
CID 11362003
(4bS,7S,8aR,10aS)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 135019576
(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 146166908
(1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
CID 10883938
(4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 59214810
(4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 10667275
(1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde
CID 11069764
(4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
CID 53375282
(3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde
CID 53495313
(1aR,1bS,3aS,7aS,7bR,9aS)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
CID 71547055
(1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
CID 101149975
(1R,4R,5R,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one
CID 101149983

Frequently Asked Questions

What is the IUPAC name of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde?
The IUPAC name of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde (CID 11811791) is (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde.
What is the SMILES notation for (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde?
The canonical SMILES for (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde is CC1=C(C=O)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]34C)[C@H]2CC1.
What is the InChIKey of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde?
The InChIKey is GJHGXSONFPORAL-HCWFNAMGSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-18-10-11-20-23(5,19(18)16-27)13-12-21-24(20,6)14-15-26(17-25(21,26)7)28-29(8,9)22(2,3)4/h16,20-21H,10-15,17H2,1-9H3/t20-,21+,23-,24+,25-,26+/m0/s1.
What are the key properties of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde?
(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde has a molecular weight of 416.72 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1b,2,3,6,7,7a,8,9-octahydro-1H-cyclopropa[a]phenanthrene-4-carbaldehyde is sourced from PubChem (CID 11811791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).