(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol

C31H56O3Si — CID 166443981

IUPAC(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
SMILESC#C[C@H]1O[C@@H](CC[C@@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=C)CO)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C31H56O3Si/c1-12-29-27(10)31(34-35(13-2,14-3)15-4)28(11)30(33-29)17-16-22(5)18-23(6)19-24(7)20-25(8)26(9)21-32/h1,18,22,24-25,27-32H,9,13-17,19-21H2,2-8,10-11H3/b23-18+/t22-,24+,25-,27-,28-,29-,30+,31+/m1/s1
InChIKeyNINPWDNNXPSKCE-HWKGUJBGSA-N
MW504.87 g/mol
LogP8.01
Rot. Bonds15

About (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol

(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol (PubChem CID 166443981) has the molecular formula C31H56O3Si and a molecular weight of 504.87 g/mol. Its IUPAC name is (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol.

Molecular Properties

Compound Name(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
PubChem CID166443981
Molecular FormulaC31H56O3Si
Molecular Weight504.87 g/mol
Exact Mass504.40
IUPAC Name(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
SMILESC#C[C@H]1O[C@@H](CC[C@@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=C)CO)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C31H56O3Si/c1-12-29-27(10)31(34-35(13-2,14-3)15-4)28(11)30(33-29)17-16-22(5)18-23(6)19-24(7)20-25(8)26(9)21-32/h1,18,22,24-25,27-32H,9,13-17,19-21H2,2-8,10-11H3/b23-18+/t22-,24+,25-,27-,28-,29-,30+,31+/m1/s1
InChIKeyNINPWDNNXPSKCE-HWKGUJBGSA-N
XLogP8.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 58.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]ethanol
CID 11292059
(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol
CID 11163507
(E,4S)-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]pent-2-en-1-ol
CID 16680394
(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
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 154709049
carbon monoxide;[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium
CID 166443979
(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-4-methylcyclohexen-1-yl]but-3-en-2-ol
CID 9972714
(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-4-methylcyclohexen-1-yl]but-3-en-2-ol
CID 10380719
1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 10879484
(3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol
CID 10885864
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
CID 10904310

Frequently Asked Questions

What is the IUPAC name of (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
The IUPAC name of (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol (CID 166443981) is (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol.
What is the SMILES notation for (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
The canonical SMILES for (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol is C#C[C@H]1O[C@@H](CC[C@@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=C)CO)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C.
What is the InChIKey of (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
The InChIKey is NINPWDNNXPSKCE-HWKGUJBGSA-N. The full InChI is InChI=1S/C31H56O3Si/c1-12-29-27(10)31(34-35(13-2,14-3)15-4)28(11)30(33-29)17-16-22(5)18-23(6)19-24(7)20-25(8)26(9)21-32/h1,18,22,24-25,27-32H,9,13-17,19-21H2,2-8,10-11H3/b23-18+/t22-,24+,25-,27-,28-,29-,30+,31+/m1/s1.
What are the key properties of (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol has a molecular weight of 504.87 g/mol, XLogP of 8.01, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol is sourced from PubChem (CID 166443981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).