(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one

C18H34O4Si — CID 156755177

IUPAC(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
SMILESC=CCCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-8-9-10-11-12-14(19)15-16(13(2)21-17(15)20)22-23(6,7)18(3,4)5/h8,13-16,19H,1,9-12H2,2-7H3/t13-,14?,15-,16+/m0/s1
InChIKeyWCPNPRZDEWZSET-HNSVSWJLSA-N
MW342.55 g/mol
LogP4.05
Rot. Bonds8

About (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one

(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one (PubChem CID 156755177) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
PubChem CID156755177
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
SMILESC=CCCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-8-9-10-11-12-14(19)15-16(13(2)21-17(15)20)22-23(6,7)18(3,4)5/h8,13-16,19H,1,9-12H2,2-7H3/t13-,14?,15-,16+/m0/s1
InChIKeyWCPNPRZDEWZSET-HNSVSWJLSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylcyclopentyl)oct-7-en-1-ol
CID 107008594
(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59991433
(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one
CID 156755185
(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1-prop-2-enylpyrrolidin-2-one
CID 11261408
(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
CID 101200500
3-methoxy-2,2-dimethylundec-10-en-4-ol
CID 107008716
(4R,5R)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-prop-2-enyl-1,3-dioxolan-2-one
CID 10780718
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 59891820
(3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one
CID 177424845
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
(3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one
CID 23245210
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one (CID 156755177) is (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one is C=CCCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
The InChIKey is WCPNPRZDEWZSET-HNSVSWJLSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-8-9-10-11-12-14(19)15-16(13(2)21-17(15)20)22-23(6,7)18(3,4)5/h8,13-16,19H,1,9-12H2,2-7H3/t13-,14?,15-,16+/m0/s1.
What are the key properties of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one has a molecular weight of 342.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one is sourced from PubChem (CID 156755177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).