(4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one

C27H48O3Si — CID 10551465

IUPAC(4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
SMILESC/C1=C(\CO)CCC(=O)CC/C=C/C=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C27H48O3Si/c1-20(2)31(21(3)4,22(5)6)30-27-18-15-23(7)25(19-28)16-17-26(29)14-12-10-9-11-13-24(27)8/h9-11,13,20-22,24,27-28H,12,14-19H2,1-8H3/b10-9+,13-11+,25-23+/t24-,27-/m0/s1
InChIKeyOATDAVKITACACW-WTPLVCPESA-N
MW448.76 g/mol
LogP7.53
Rot. Bonds6

About (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one

(4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one (PubChem CID 10551465) has the molecular formula C27H48O3Si and a molecular weight of 448.76 g/mol. Its IUPAC name is (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one.

Molecular Properties

Compound Name(4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
PubChem CID10551465
Molecular FormulaC27H48O3Si
Molecular Weight448.76 g/mol
Exact Mass448.34
IUPAC Name(4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
SMILESC/C1=C(\CO)CCC(=O)CC/C=C/C=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C27H48O3Si/c1-20(2)31(21(3)4,22(5)6)30-27-18-15-23(7)25(19-28)16-17-26(29)14-12-10-9-11-13-24(27)8/h9-11,13,20-22,24,27-28H,12,14-19H2,1-8H3/b10-9+,13-11+,25-23+/t24-,27-/m0/s1
InChIKeyOATDAVKITACACW-WTPLVCPESA-N
XLogP7.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 57.53
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

(2R,4S,8E,10E)-7-hydroxy-2,4-dimethyl-1-triethylsilyloxydodeca-8,10-dien-5-one
CID 11703131
(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyldec-8-en-5-one
CID 134904239
(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one
CID 134940134
(4E,6S,7R,10E)-6-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one
CID 24204967
(E,2R,4S,5S)-5-hydroxy-2,4,6-trimethyl-1-tri(propan-2-yl)silyloxyoct-6-en-3-one
CID 101204275
(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one
CID 91230722
[(1E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidenecyclonona-1,3-dien-1-yl]-cyclobutylmethanol
CID 173583984
(4Z,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
CID 10599607
(E,5R,6S,7R)-7-[diethyl(propan-2-yl)silyl]oxy-5-hydroxy-2,6-dimethyldec-8-en-3-one
CID 10882440
(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
CID 10928680
(E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one
CID 11188731
6-Ethenyl-2,4-dihexyl-5-trimethylsilylcyclohexa-2,4-dien-1-ol
CID 11428450

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
The IUPAC name of (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one (CID 10551465) is (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one.
What is the SMILES notation for (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
The canonical SMILES for (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one is C/C1=C(\CO)CCC(=O)CC/C=C/C=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1.
What is the InChIKey of (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
The InChIKey is OATDAVKITACACW-WTPLVCPESA-N. The full InChI is InChI=1S/C27H48O3Si/c1-20(2)31(21(3)4,22(5)6)30-27-18-15-23(7)25(19-28)16-17-26(29)14-12-10-9-11-13-24(27)8/h9-11,13,20-22,24,27-28H,12,14-19H2,1-8H3/b10-9+,13-11+,25-23+/t24-,27-/m0/s1.
What are the key properties of (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
(4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one has a molecular weight of 448.76 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one is sourced from PubChem (CID 10551465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).