(4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one

C36H48O3Si — CID 10745368

IUPAC(4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one
SMILESCC(C)C1=C2C3=CC(=O)O[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C36H48O3Si/c1-26(2)29-20-21-35(6)22-23-36(7)30(33(29)35)25-32(37)39-31(36)19-14-24-38-40(34(3,4)5,27-15-10-8-11-16-27)28-17-12-9-13-18-28/h8-13,15-18,25-26,31H,14,19-24H2,1-7H3/t31-,35+,36+/m0/s1
InChIKeyKHWWLZWQARROJU-BTLFPPEZSA-N
MW556.86 g/mol
LogP7.75
Rot. Bonds8

About (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one

(4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one (PubChem CID 10745368) has the molecular formula C36H48O3Si and a molecular weight of 556.86 g/mol. Its IUPAC name is (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one.

Molecular Properties

Compound Name(4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one
PubChem CID10745368
Molecular FormulaC36H48O3Si
Molecular Weight556.86 g/mol
Exact Mass556.34
IUPAC Name(4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one
SMILESCC(C)C1=C2C3=CC(=O)O[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C36H48O3Si/c1-26(2)29-20-21-35(6)22-23-36(7)30(33(29)35)25-32(37)39-31(36)19-14-24-38-40(34(3,4)5,27-15-10-8-11-16-27)28-17-12-9-13-18-28/h8-13,15-18,25-26,31H,14,19-24H2,1-7H3/t31-,35+,36+/m0/s1
InChIKeyKHWWLZWQARROJU-BTLFPPEZSA-N
XLogP7.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
(4S,5R)-5-[12-[tert-butyl(diphenyl)silyl]oxydodecyl]-4-methyl-1,3-oxazolidin-2-one
CID 162511254
4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyltricyclo[4.4.0.02,10]dec-6-en-3-one
CID 117070662
3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-1-methylpiperidin-4-one
CID 178089202
(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone
CID 177144275
(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11167187
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
CID 11212760
tert-butyl-[4-(1,4-dioxaspiro[4.5]decan-3-yl)butoxy]-diphenylsilane
CID 102251326
(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
CID 102044469

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one?
The IUPAC name of (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one (CID 10745368) is (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one.
What is the SMILES notation for (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one?
The canonical SMILES for (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one is CC(C)C1=C2C3=CC(=O)O[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one?
The InChIKey is KHWWLZWQARROJU-BTLFPPEZSA-N. The full InChI is InChI=1S/C36H48O3Si/c1-26(2)29-20-21-35(6)22-23-36(7)30(33(29)35)25-32(37)39-31(36)19-14-24-38-40(34(3,4)5,27-15-10-8-11-16-27)28-17-12-9-13-18-28/h8-13,15-18,25-26,31H,14,19-24H2,1-7H3/t31-,35+,36+/m0/s1.
What are the key properties of (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one?
(4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one has a molecular weight of 556.86 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one is sourced from PubChem (CID 10745368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).