(6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

C28H54O7Si — CID 134945978

IUPAC(6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCOC1(C)OC([C@H](O)/C=C/[C@H](C)CCC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O[C@]1(C)OC
InChIInChI=1S/C28H54O7Si/c1-19(2)36(20(3)4,21(5)6)33-18-23(8)15-13-14-22(7)16-17-24(29)25-26(30)35-28(10,32-12)27(9,31-11)34-25/h16-17,19-25,29H,13-15,18H2,1-12H3/b17-16+/t22-,23+,24-,25?,27?,28+/m1/s1
InChIKeyFTDCSWSOFPOUBV-QAANXENZSA-N
MW530.82 g/mol
LogP6.21
Rot. Bonds15

About (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

(6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 134945978) has the molecular formula C28H54O7Si and a molecular weight of 530.82 g/mol. Its IUPAC name is (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID134945978
Molecular FormulaC28H54O7Si
Molecular Weight530.82 g/mol
Exact Mass530.36
IUPAC Name(6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCOC1(C)OC([C@H](O)/C=C/[C@H](C)CCC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O[C@]1(C)OC
InChIInChI=1S/C28H54O7Si/c1-19(2)36(20(3)4,21(5)6)33-18-23(8)15-13-14-22(7)16-17-24(29)25-26(30)35-28(10,32-12)27(9,31-11)34-25/h16-17,19-25,29H,13-15,18H2,1-12H3/b17-16+/t22-,23+,24-,25?,27?,28+/m1/s1
InChIKeyFTDCSWSOFPOUBV-QAANXENZSA-N
XLogP6.21
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 56957603
methyl (2S,3R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-6-methylhept-4-enoate
CID 177396999
methyl (2R,3S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-6-methylhept-4-enoate
CID 177452359

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 134945978) is (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is COC1(C)OC([C@H](O)/C=C/[C@H](C)CCC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O[C@]1(C)OC.
What is the InChIKey of (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is FTDCSWSOFPOUBV-QAANXENZSA-N. The full InChI is InChI=1S/C28H54O7Si/c1-19(2)36(20(3)4,21(5)6)33-18-23(8)15-13-14-22(7)16-17-24(29)25-26(30)35-28(10,32-12)27(9,31-11)34-25/h16-17,19-25,29H,13-15,18H2,1-12H3/b17-16+/t22-,23+,24-,25?,27?,28+/m1/s1.
What are the key properties of (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 530.82 g/mol, XLogP of 6.21, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(E,1R,4R,8S)-1-hydroxy-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 134945978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).