(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one

C19H34O3Si — CID 10640791

IUPAC(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
SMILESC/C1=C\CCC(=O)[C@@H]2CO[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CC1
InChIInChI=1S/C19H34O3Si/c1-14-8-7-9-17(20)16-13-21-18(12-15(16)11-10-14)22-23(5,6)19(2,3)4/h8,15-16,18H,7,9-13H2,1-6H3/b14-8+/t15-,16-,18+/m1/s1
InChIKeyRPVLFJIDDYUBGX-CIGIDUBOSA-N
MW338.56 g/mol
LogP5.08
Rot. Bonds2

About (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one

(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one (PubChem CID 10640791) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one.

Molecular Properties

Compound Name(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
PubChem CID10640791
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
SMILESC/C1=C\CCC(=O)[C@@H]2CO[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CC1
InChIInChI=1S/C19H34O3Si/c1-14-8-7-9-17(20)16-13-21-18(12-15(16)11-10-14)22-23(5,6)19(2,3)4/h8,15-16,18H,7,9-13H2,1-6H3/b14-8+/t15-,16-,18+/m1/s1
InChIKeyRPVLFJIDDYUBGX-CIGIDUBOSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
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,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
The IUPAC name of (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one (CID 10640791) is (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one.
What is the SMILES notation for (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
The canonical SMILES for (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one is C/C1=C\CCC(=O)[C@@H]2CO[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CC1.
What is the InChIKey of (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
The InChIKey is RPVLFJIDDYUBGX-CIGIDUBOSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-14-8-7-9-17(20)16-13-21-18(12-15(16)11-10-14)22-23(5,6)19(2,3)4/h8,15-16,18H,7,9-13H2,1-6H3/b14-8+/t15-,16-,18+/m1/s1.
What are the key properties of (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one has a molecular weight of 338.56 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one is sourced from PubChem (CID 10640791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).