[(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate

C39H66O6Si2 — CID 18666269

IUPAC[(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C)(CC=C)C(=O)O[C@H]1C[C@H](O[Si](C)(C)CCCC)C=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]21
InChIInChI=1S/C39H66O6Si2/c1-13-16-23-46(9,10)44-31-24-29-18-17-28(4)33(36(29)34(26-31)43-37(41)39(8,21-14-2)22-15-3)20-19-30-25-32(27-35(40)42-30)45-47(11,12)38(5,6)7/h14-15,17-18,24,28,30-34,36H,2-3,13,16,19-23,25-27H2,1,4-12H3/t28-,30+,31+,32+,33-,34-,36-/m0/s1
InChIKeyHNLCXHBMMXDIBG-XGHYWWOHSA-N
MW687.12 g/mol
LogP10.09
Rot. Bonds16

About [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate

[(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate (PubChem CID 18666269) has the molecular formula C39H66O6Si2 and a molecular weight of 687.12 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate
PubChem CID18666269
Molecular FormulaC39H66O6Si2
Molecular Weight687.12 g/mol
Exact Mass686.44
IUPAC Name[(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C)(CC=C)C(=O)O[C@H]1C[C@H](O[Si](C)(C)CCCC)C=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]21
InChIInChI=1S/C39H66O6Si2/c1-13-16-23-46(9,10)44-31-24-29-18-17-28(4)33(36(29)34(26-31)43-37(41)39(8,21-14-2)22-15-3)20-19-30-25-32(27-35(40)42-30)45-47(11,12)38(5,6)7/h14-15,17-18,24,28,30-34,36H,2-3,13,16,19-23,25-27H2,1,4-12H3/t28-,30+,31+,32+,33-,34-,36-/m0/s1
InChIKeyHNLCXHBMMXDIBG-XGHYWWOHSA-N
XLogP10.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate (CID 18666269) is [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate is C=CCC(C)(CC=C)C(=O)O[C@H]1C[C@H](O[Si](C)(C)CCCC)C=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]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate?
The InChIKey is HNLCXHBMMXDIBG-XGHYWWOHSA-N. The full InChI is InChI=1S/C39H66O6Si2/c1-13-16-23-46(9,10)44-31-24-29-18-17-28(4)33(36(29)34(26-31)43-37(41)39(8,21-14-2)22-15-3)20-19-30-25-32(27-35(40)42-30)45-47(11,12)38(5,6)7/h14-15,17-18,24,28,30-34,36H,2-3,13,16,19-23,25-27H2,1,4-12H3/t28-,30+,31+,32+,33-,34-,36-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate?
[(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate has a molecular weight of 687.12 g/mol, XLogP of 10.09, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-[butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 18666269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).