(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol

C28H50O3Si — CID 58019165

IUPAC(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol
SMILESCOC(/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CO[Si](C)(C)C(C)(C)C)C12CC1C[C@H](O)C2
InChIInChI=1S/C28H50O3Si/c1-19(18-31-32(7,8)26(2,3)4)23-11-12-24-20(10-9-13-27(23,24)5)14-25(30-6)28-16-21(28)15-22(29)17-28/h14,19,21-25,29H,9-13,15-18H2,1-8H3/b20-14+/t19-,21?,22+,23?,24?,25?,27-,28?/m1/s1
InChIKeyKFTLQXAZZFTCPR-CZLOOYQUSA-N
MW462.79 g/mol
LogP6.96
Rot. Bonds7

About (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol

(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol (PubChem CID 58019165) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol
PubChem CID58019165
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Name(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol
SMILESCOC(/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CO[Si](C)(C)C(C)(C)C)C12CC1C[C@H](O)C2
InChIInChI=1S/C28H50O3Si/c1-19(18-31-32(7,8)26(2,3)4)23-11-12-24-20(10-9-13-27(23,24)5)14-25(30-6)28-16-21(28)15-22(29)17-28/h14,19,21-25,29H,9-13,15-18H2,1-8H3/b20-14+/t19-,21?,22+,23?,24?,25?,27-,28?/m1/s1
InChIKeyKFTLQXAZZFTCPR-CZLOOYQUSA-N
XLogP6.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol?
The IUPAC name of (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol (CID 58019165) is (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol is COC(/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CO[Si](C)(C)C(C)(C)C)C12CC1C[C@H](O)C2.
What is the InChIKey of (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol?
The InChIKey is KFTLQXAZZFTCPR-CZLOOYQUSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-19(18-31-32(7,8)26(2,3)4)23-11-12-24-20(10-9-13-27(23,24)5)14-25(30-6)28-16-21(28)15-22(29)17-28/h14,19,21-25,29H,9-13,15-18H2,1-8H3/b20-14+/t19-,21?,22+,23?,24?,25?,27-,28?/m1/s1.
What are the key properties of (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol?
(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol has a molecular weight of 462.79 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]bicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 58019165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).