methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate

C33H56O6Si — CID 10008355

IUPACmethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
SMILESC/C=C\[C@@H]1C[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C33H56O6Si/c1-11-13-24-18-25-15-14-23(4)28(31(25)29(19-24)38-32(36)22(3)12-2)17-16-26(34)20-27(21-30(35)37-8)39-40(9,10)33(5,6)7/h11,13-15,22-25,27-29,31H,12,16-21H2,1-10H3/b13-11-/t22-,23-,24-,25-,27+,28-,29-,31-/m0/s1
InChIKeyUYHIWNUZBFGCSE-DOHBTUIRSA-N
MW576.89 g/mol
LogP7.68
Rot. Bonds13

About methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate

methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (PubChem CID 10008355) has the molecular formula C33H56O6Si and a molecular weight of 576.89 g/mol. Its IUPAC name is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
PubChem CID10008355
Molecular FormulaC33H56O6Si
Molecular Weight576.89 g/mol
Exact Mass576.38
IUPAC Namemethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
SMILESC/C=C\[C@@H]1C[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C33H56O6Si/c1-11-13-24-18-25-15-14-23(4)28(31(25)29(19-24)38-32(36)22(3)12-2)17-16-26(34)20-27(21-30(35)37-8)39-40(9,10)33(5,6)7/h11,13-15,22-25,27-29,31H,12,16-21H2,1-10H3/b13-11-/t22-,23-,24-,25-,27+,28-,29-,31-/m0/s1
InChIKeyUYHIWNUZBFGCSE-DOHBTUIRSA-N
XLogP7.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 57.68
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 methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (CID 10008355) is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate.
What is the SMILES notation for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The canonical SMILES for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate is C/C=C\[C@@H]1C[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The InChIKey is UYHIWNUZBFGCSE-DOHBTUIRSA-N. The full InChI is InChI=1S/C33H56O6Si/c1-11-13-24-18-25-15-14-23(4)28(31(25)29(19-24)38-32(36)22(3)12-2)17-16-26(34)20-27(21-30(35)37-8)39-40(9,10)33(5,6)7/h11,13-15,22-25,27-29,31H,12,16-21H2,1-10H3/b13-11-/t22-,23-,24-,25-,27+,28-,29-,31-/m0/s1.
What are the key properties of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate has a molecular weight of 576.89 g/mol, XLogP of 7.68, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate is sourced from PubChem (CID 10008355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).