(3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol

C26H49ClO4Si — CID 23242994

IUPAC(3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol
SMILESCOCO[C@H](CC/C(C)=C\C(O)CCl)[C@H](C)/C=C/C=C\CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H49ClO4Si/c1-20(2)32(21(3)4,22(5)6)31-16-12-10-11-13-24(8)26(30-19-29-9)15-14-23(7)17-25(28)18-27/h10-13,17,20-22,24-26,28H,14-16,18-19H2,1-9H3/b12-10-,13-11+,23-17-/t24-,25?,26-/m1/s1
InChIKeyJJVXXRMFRIRQCL-WXUOHOGNSA-N
MW489.21 g/mol
LogP7.24
Rot. Bonds17

About (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol

(3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol (PubChem CID 23242994) has the molecular formula C26H49ClO4Si and a molecular weight of 489.21 g/mol. Its IUPAC name is (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol.

Molecular Properties

Compound Name(3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol
PubChem CID23242994
Molecular FormulaC26H49ClO4Si
Molecular Weight489.21 g/mol
Exact Mass488.31
IUPAC Name(3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol
SMILESCOCO[C@H](CC/C(C)=C\C(O)CCl)[C@H](C)/C=C/C=C\CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H49ClO4Si/c1-20(2)32(21(3)4,22(5)6)31-16-12-10-11-13-24(8)26(30-19-29-9)15-14-23(7)17-25(28)18-27/h10-13,17,20-22,24-26,28H,14-16,18-19H2,1-9H3/b12-10-,13-11+,23-17-/t24-,25?,26-/m1/s1
InChIKeyJJVXXRMFRIRQCL-WXUOHOGNSA-N
XLogP7.24
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.21
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol with MolForge

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Related Compounds

methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate
CID 101131316
(Z)-6-tri(propan-2-yl)silyloxyhex-4-en-3-ol
CID 139691180
[(1R,2S,3Z,6S,7R,8R,9S,10S,11Z)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxytetradeca-3,11,13-trienoxy]-tri(propan-2-yl)silane
CID 11083415
[(Z)-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate
CID 166436917
(2Z,4E,6S,7S,10Z)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-methoxy-6,10-dimethyl-7-tri(propan-2-yl)silyloxydodeca-2,4,10-trien-1-ol
CID 11093648
tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
CID 134932612
1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate
CID 102398075
(2R)-2-(methoxymethoxy)butane-1,3-diol
CID 87662516
[(Z,2S)-4-iodo-2-methylpent-3-enoxy]-tri(propan-2-yl)silane
CID 11176499
(3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-[tri(propan-2-yl)silyloxymethyl]azetidin-2-one
CID 140795939
(4-bromo-3-methylbut-3-enoxy)-tri(propan-2-yl)silane
CID 76597874
4-tri(propan-2-yl)silyloxybutan-2-one
CID 13398602

Frequently Asked Questions

What is the IUPAC name of (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol?
The IUPAC name of (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol (CID 23242994) is (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol.
What is the SMILES notation for (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol?
The canonical SMILES for (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol is COCO[C@H](CC/C(C)=C\C(O)CCl)[C@H](C)/C=C/C=C\CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol?
The InChIKey is JJVXXRMFRIRQCL-WXUOHOGNSA-N. The full InChI is InChI=1S/C26H49ClO4Si/c1-20(2)32(21(3)4,22(5)6)31-16-12-10-11-13-24(8)26(30-19-29-9)15-14-23(7)17-25(28)18-27/h10-13,17,20-22,24-26,28H,14-16,18-19H2,1-9H3/b12-10-,13-11+,23-17-/t24-,25?,26-/m1/s1.
What are the key properties of (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol?
(3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol has a molecular weight of 489.21 g/mol, XLogP of 7.24, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol is sourced from PubChem (CID 23242994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).