[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate

C31H52O5Si — CID 15670497

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(O)O3)[C@H]2[C@@H](OC(=O)C2(C)CCC2)C1
InChIInChI=1S/C31H52O5Si/c1-20-16-22-11-10-21(2)25(28(22)26(17-20)35-29(33)31(6)14-9-15-31)13-12-23-18-24(19-27(32)34-23)36-37(7,8)30(3,4)5/h10-11,16,20-21,23-28,32H,9,12-15,17-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,27?,28-/m0/s1
InChIKeyPSZULCGDIUCCCQ-UCQRPAGPSA-N
MW532.84 g/mol
LogP7.16
Rot. Bonds7

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate (PubChem CID 15670497) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate
PubChem CID15670497
Molecular FormulaC31H52O5Si
Molecular Weight532.84 g/mol
Exact Mass532.36
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(O)O3)[C@H]2[C@@H](OC(=O)C2(C)CCC2)C1
InChIInChI=1S/C31H52O5Si/c1-20-16-22-11-10-21(2)25(28(22)26(17-20)35-29(33)31(6)14-9-15-31)13-12-23-18-24(19-27(32)34-23)36-37(7,8)30(3,4)5/h10-11,16,20-21,23-28,32H,9,12-15,17-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,27?,28-/m0/s1
InChIKeyPSZULCGDIUCCCQ-UCQRPAGPSA-N
XLogP7.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate (CID 15670497) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(O)O3)[C@H]2[C@@H](OC(=O)C2(C)CCC2)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate?
The InChIKey is PSZULCGDIUCCCQ-UCQRPAGPSA-N. The full InChI is InChI=1S/C31H52O5Si/c1-20-16-22-11-10-21(2)25(28(22)26(17-20)35-29(33)31(6)14-9-15-31)13-12-23-18-24(19-27(32)34-23)36-37(7,8)30(3,4)5/h10-11,16,20-21,23-28,32H,9,12-15,17-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,27?,28-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate has a molecular weight of 532.84 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 15670497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).