(E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one

C31H58O5Si — CID 10907632

IUPAC(E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one
SMILESCC/C=C(\C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)C(=O)CC)[C@@H]1C
InChIInChI=1S/C31H58O5Si/c1-15-17-19(3)18-20(4)26(33)22(6)27(34)23(7)29-24(8)28(21(5)25(32)16-2)35-37(36-29,30(9,10)11)31(12,13)14/h17,20-24,27-29,34H,15-16,18H2,1-14H3/b19-17+/t20-,21-,22+,23-,24+,27-,28+,29-/m1/s1
InChIKeyZTEUIGGWJGLVGY-JDSZWMJOSA-N
MW538.89 g/mol
LogP7.65
Rot. Bonds11

About (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one

(E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one (PubChem CID 10907632) has the molecular formula C31H58O5Si and a molecular weight of 538.89 g/mol. Its IUPAC name is (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one.

Molecular Properties

Compound Name(E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one
PubChem CID10907632
Molecular FormulaC31H58O5Si
Molecular Weight538.89 g/mol
Exact Mass538.41
IUPAC Name(E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one
SMILESCC/C=C(\C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)C(=O)CC)[C@@H]1C
InChIInChI=1S/C31H58O5Si/c1-15-17-19(3)18-20(4)26(33)22(6)27(34)23(7)29-24(8)28(21(5)25(32)16-2)35-37(36-29,30(9,10)11)31(12,13)14/h17,20-24,27-29,34H,15-16,18H2,1-14H3/b19-17+/t20-,21-,22+,23-,24+,27-,28+,29-/m1/s1
InChIKeyZTEUIGGWJGLVGY-JDSZWMJOSA-N
XLogP7.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.89
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one with MolForge

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Related Compounds

(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one
CID 6443151
Denticulatin B
CID 6443153
(E,2R,4R)-2-[(2S,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 10340724
(E,2S,4R)-2-[(2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 163015916
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
(E,2S,4R)-2-[(2S,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 10069341
(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
(E,2R,4R)-2-[(2R,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 165365141
(E,2R,4R)-2-[(2S,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2R)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 134720788
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
CID 18393300
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
CID 59627877

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one?
The IUPAC name of (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one (CID 10907632) is (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one.
What is the SMILES notation for (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one?
The canonical SMILES for (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one is CC/C=C(\C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)C(=O)CC)[C@@H]1C.
What is the InChIKey of (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one?
The InChIKey is ZTEUIGGWJGLVGY-JDSZWMJOSA-N. The full InChI is InChI=1S/C31H58O5Si/c1-15-17-19(3)18-20(4)26(33)22(6)27(34)23(7)29-24(8)28(21(5)25(32)16-2)35-37(36-29,30(9,10)11)31(12,13)14/h17,20-24,27-29,34H,15-16,18H2,1-14H3/b19-17+/t20-,21-,22+,23-,24+,27-,28+,29-/m1/s1.
What are the key properties of (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one?
(E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one has a molecular weight of 538.89 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4R,6R)-2-[(4R,5R,6R)-2,2-ditert-butyl-5-methyl-6-[(2S)-3-oxopentan-2-yl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4,6,8-trimethylundec-8-en-5-one is sourced from PubChem (CID 10907632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).