(2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one

C40H80O6Si2 — CID 10865434

IUPAC(2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one
SMILESC=CC[C@@H](O)[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C
InChIInChI=1S/C40H80O6Si2/c1-20-21-34(41)32(11)38-33(12)37(45-48(46-38,39(13,14)15)40(16,17)18)29(8)22-23-35(42)31(10)36(43-19)30(9)24-25-44-47(26(2)3,27(4)5)28(6)7/h20,26-34,36-38,41H,1,21-25H2,2-19H3/t29-,30+,31-,32-,33-,34+,36+,37-,38-/m0/s1
InChIKeyGCMKVJSKCRJUHB-BRQQZENSSA-N
MW713.25 g/mol
LogP10.88
Rot. Bonds19

About (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one

(2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one (PubChem CID 10865434) has the molecular formula C40H80O6Si2 and a molecular weight of 713.25 g/mol. Its IUPAC name is (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one.

Molecular Properties

Compound Name(2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one
PubChem CID10865434
Molecular FormulaC40H80O6Si2
Molecular Weight713.25 g/mol
Exact Mass712.55
IUPAC Name(2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one
SMILESC=CC[C@@H](O)[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C
InChIInChI=1S/C40H80O6Si2/c1-20-21-34(41)32(11)38-33(12)37(45-48(46-38,39(13,14)15)40(16,17)18)29(8)22-23-35(42)31(10)36(43-19)30(9)24-25-44-47(26(2)3,27(4)5)28(6)7/h20,26-34,36-38,41H,1,21-25H2,2-19H3/t29-,30+,31-,32-,33-,34+,36+,37-,38-/m0/s1
InChIKeyGCMKVJSKCRJUHB-BRQQZENSSA-N
XLogP10.88
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.25
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one with MolForge

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Related Compounds

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11168534
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
CID 25108385
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
CID 59913498
(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
CID 59921890
(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,8-dien-4-ol;2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,6-trimethyloxan-2-yl]acetaldehyde
CID 161358234
(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid
CID 10743091
(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
methyl (2R,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloct-7-enoate
CID 11024024

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one?
The IUPAC name of (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one (CID 10865434) is (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one.
What is the SMILES notation for (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one?
The canonical SMILES for (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one is C=CC[C@@H](O)[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C.
What is the InChIKey of (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one?
The InChIKey is GCMKVJSKCRJUHB-BRQQZENSSA-N. The full InChI is InChI=1S/C40H80O6Si2/c1-20-21-34(41)32(11)38-33(12)37(45-48(46-38,39(13,14)15)40(16,17)18)29(8)22-23-35(42)31(10)36(43-19)30(9)24-25-44-47(26(2)3,27(4)5)28(6)7/h20,26-34,36-38,41H,1,21-25H2,2-19H3/t29-,30+,31-,32-,33-,34+,36+,37-,38-/m0/s1.
What are the key properties of (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one?
(2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one has a molecular weight of 713.25 g/mol, XLogP of 10.88, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one is sourced from PubChem (CID 10865434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).