(1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol

C27H48O2Si — CID 10646408

IUPAC(1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
SMILESC=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@H]1[C@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C27H48O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h18,20,22-23,28H,4,11-17H2,1-3,5-10H3/t18-,20+,22+,23+,26+,27+/m1/s1
InChIKeyROGNEDWSVYIBQU-VOLZNPDOSA-N
MW432.77 g/mol
LogP7.50
Rot. Bonds6

About (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol

(1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol (PubChem CID 10646408) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
PubChem CID10646408
Molecular FormulaC27H48O2Si
Molecular Weight432.77 g/mol
Exact Mass432.34
IUPAC Name(1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
SMILESC=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@H]1[C@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C27H48O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h18,20,22-23,28H,4,11-17H2,1-3,5-10H3/t18-,20+,22+,23+,26+,27+/m1/s1
InChIKeyROGNEDWSVYIBQU-VOLZNPDOSA-N
XLogP7.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol (CID 10646408) is (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol is C=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@H]1[C@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
The InChIKey is ROGNEDWSVYIBQU-VOLZNPDOSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h18,20,22-23,28H,4,11-17H2,1-3,5-10H3/t18-,20+,22+,23+,26+,27+/m1/s1.
What are the key properties of (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
(1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol has a molecular weight of 432.77 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 10646408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).