(1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol

C24H42O2Si — CID 177430898

IUPAC(1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol
SMILESC=C(C)[C@@H]1CCCC(O[Si](C(C)C)(C(C)C)C(C)C)/C=C/CCC#C[C@H]1O
InChIInChI=1S/C24H42O2Si/c1-18(2)23-16-13-15-22(14-11-9-10-12-17-24(23)25)26-27(19(3)4,20(5)6)21(7)8/h11,14,19-25H,1,9-10,13,15-16H2,2-8H3/b14-11+/t22?,23-,24+/m0/s1
InChIKeyUWWKYWNMSMGLIP-CREROQFMSA-N
MW390.68 g/mol
LogP6.62
Rot. Bonds6

About (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol

(1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol (PubChem CID 177430898) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol.

Molecular Properties

Compound Name(1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol
PubChem CID177430898
Molecular FormulaC24H42O2Si
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name(1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol
SMILESC=C(C)[C@@H]1CCCC(O[Si](C(C)C)(C(C)C)C(C)C)/C=C/CCC#C[C@H]1O
InChIInChI=1S/C24H42O2Si/c1-18(2)23-16-13-15-22(14-11-9-10-12-17-24(23)25)26-27(19(3)4,20(5)6)21(7)8/h11,14,19-25H,1,9-10,13,15-16H2,2-8H3/b14-11+/t22?,23-,24+/m0/s1
InChIKeyUWWKYWNMSMGLIP-CREROQFMSA-N
XLogP6.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[Tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol
CID 70389593
(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol
CID 11163507
(2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
CID 11809209
(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
CID 15351913
3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 15489655
(3R,4RS,7R)-1-(tert-Butyldimethylsilyloxy)-3,7,11-trimethyl-10-dodecen-4-ol
CID 23727931
(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol
CID 46197729
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 46197730
(1R)-4-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 134887279
(3S,6R)-6,10-dimethyl-5-methylidene-1-trimethylsilylundec-9-en-1-yn-3-ol
CID 134964317
(4R,6S)-3,3,6,10-tetramethyl-1-trimethylsilylundec-9-en-1-yn-4-ol
CID 134967878
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol
CID 135013443

Frequently Asked Questions

What is the IUPAC name of (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol?
The IUPAC name of (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol (CID 177430898) is (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol.
What is the SMILES notation for (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol?
The canonical SMILES for (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol is C=C(C)[C@@H]1CCCC(O[Si](C(C)C)(C(C)C)C(C)C)/C=C/CCC#C[C@H]1O.
What is the InChIKey of (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol?
The InChIKey is UWWKYWNMSMGLIP-CREROQFMSA-N. The full InChI is InChI=1S/C24H42O2Si/c1-18(2)23-16-13-15-22(14-11-9-10-12-17-24(23)25)26-27(19(3)4,20(5)6)21(7)8/h11,14,19-25H,1,9-10,13,15-16H2,2-8H3/b14-11+/t22?,23-,24+/m0/s1.
What are the key properties of (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol?
(1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol has a molecular weight of 390.68 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol is sourced from PubChem (CID 177430898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).