(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one

C21H38O2Si — CID 162786797

IUPAC(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one
SMILESCC1C[C@@]2(CCCO[Si](C)(C)C(C)(C)C)C=CC(C)(C)[C@H]2CC1=O
InChIInChI=1S/C21H38O2Si/c1-16-15-21(10-9-13-23-24(7,8)19(2,3)4)12-11-20(5,6)18(21)14-17(16)22/h11-12,16,18H,9-10,13-15H2,1-8H3/t16?,18-,21-/m1/s1
InChIKeyUWRSLNQWUKXFOU-QHNQYTFYSA-N
MW350.62 g/mol
LogP5.99
Rot. Bonds5

About (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one

(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one (PubChem CID 162786797) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one
PubChem CID162786797
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one
SMILESCC1C[C@@]2(CCCO[Si](C)(C)C(C)(C)C)C=CC(C)(C)[C@H]2CC1=O
InChIInChI=1S/C21H38O2Si/c1-16-15-21(10-9-13-23-24(7,8)19(2,3)4)12-11-20(5,6)18(21)14-17(16)22/h11-12,16,18H,9-10,13-15H2,1-8H3/t16?,18-,21-/m1/s1
InChIKeyUWRSLNQWUKXFOU-QHNQYTFYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 12149919
(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59214813
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one
CID 23583616
11-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 78148806
(8R,9R,10S,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 91433127
3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one
CID 122373635
(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one
CID 134848607
(11aS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one
CID 134857013
(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one
CID 134945476
CID 137303043
CID 137303043
(3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one
CID 138980358

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one?
The IUPAC name of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one (CID 162786797) is (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one.
What is the SMILES notation for (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one?
The canonical SMILES for (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one is CC1C[C@@]2(CCCO[Si](C)(C)C(C)(C)C)C=CC(C)(C)[C@H]2CC1=O.
What is the InChIKey of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one?
The InChIKey is UWRSLNQWUKXFOU-QHNQYTFYSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-16-15-21(10-9-13-23-24(7,8)19(2,3)4)12-11-20(5,6)18(21)14-17(16)22/h11-12,16,18H,9-10,13-15H2,1-8H3/t16?,18-,21-/m1/s1.
What are the key properties of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one?
(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one has a molecular weight of 350.62 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3,6-trimethyl-3a,4,6,7-tetrahydroinden-5-one is sourced from PubChem (CID 162786797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).