(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one

C18H36O3Si — CID 134904240

IUPAC(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
SMILESC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@@H](O)[C@H](C)C(=O)CC
InChIInChI=1S/C18H36O3Si/c1-11-15(19)13(4)16(20)14(5)17(12(2)3)21-22(9,10)18(6,7)8/h12-13,16-17,20H,5,11H2,1-4,6-10H3/t13-,16+,17+/m1/s1
InChIKeyAIGGUULLAAKGSZ-COXVUDFISA-N
MW328.57 g/mol
LogP4.57
Rot. Bonds8

About (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one

(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one (PubChem CID 134904240) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one.

Molecular Properties

Compound Name(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
PubChem CID134904240
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
SMILESC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@@H](O)[C@H](C)C(=O)CC
InChIInChI=1S/C18H36O3Si/c1-11-15(19)13(4)16(20)14(5)17(12(2)3)21-22(9,10)18(6,7)8/h12-13,16-17,20H,5,11H2,1-4,6-10H3/t13-,16+,17+/m1/s1
InChIKeyAIGGUULLAAKGSZ-COXVUDFISA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.57
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'}

Analyze (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one
CID 10450816
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
(4R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
CID 134904560
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
CID 135019853
2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
CID 135019914
(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
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexan-1-one
CID 67765227
(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid
CID 10027648
(E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid
CID 10096197
(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid
CID 10254692

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one?
The IUPAC name of (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one (CID 134904240) is (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one.
What is the SMILES notation for (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one?
The canonical SMILES for (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one is C=C([C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@@H](O)[C@H](C)C(=O)CC.
What is the InChIKey of (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one?
The InChIKey is AIGGUULLAAKGSZ-COXVUDFISA-N. The full InChI is InChI=1S/C18H36O3Si/c1-11-15(19)13(4)16(20)14(5)17(12(2)3)21-22(9,10)18(6,7)8/h12-13,16-17,20H,5,11H2,1-4,6-10H3/t13-,16+,17+/m1/s1.
What are the key properties of (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one?
(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one has a molecular weight of 328.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one is sourced from PubChem (CID 134904240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).