(1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol

C32H62O7Si2 — CID 164668910

IUPAC(1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol
SMILESCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCOC)C(C)(C)C#C[C@H](O)[C@H]1CCCC=C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62O7Si2/c1-30(2,3)40(11,12)38-21-25-17-15-16-18-26(25)27(33)19-20-32(7,8)29(37-24-35-10)28(36-23-34-9)22-39-41(13,14)31(4,5)6/h17,26-29,33H,15-16,18,21-24H2,1-14H3/t26-,27-,28+,29-/m0/s1
InChIKeyKJSYWKSQRKMFDS-FKWFRFQNSA-N
MW615.01 g/mol
LogP7.13
Rot. Bonds15

About (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol

(1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol (PubChem CID 164668910) has the molecular formula C32H62O7Si2 and a molecular weight of 615.01 g/mol. Its IUPAC name is (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol.

Molecular Properties

Compound Name(1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol
PubChem CID164668910
Molecular FormulaC32H62O7Si2
Molecular Weight615.01 g/mol
Exact Mass614.40
IUPAC Name(1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol
SMILESCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCOC)C(C)(C)C#C[C@H](O)[C@H]1CCCC=C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62O7Si2/c1-30(2,3)40(11,12)38-21-25-17-15-16-18-26(25)27(33)19-20-32(7,8)29(37-24-35-10)28(36-23-34-9)22-39-41(13,14)31(4,5)6/h17,26-29,33H,15-16,18,21-24H2,1-14H3/t26-,27-,28+,29-/m0/s1
InChIKeyKJSYWKSQRKMFDS-FKWFRFQNSA-N
XLogP7.13
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.01
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol with MolForge

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol
CID 134866331
(2S,3E,5R,6S,7S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 57586764
(2S,3E,5R,6S,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 57586772
(2S,3E,5S,6S,7S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 88399248
(2S,5R,6S,7S)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 90700206
(2S,5R,6S,7S,8S)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 90832027
(2R)-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silyloxyhept-3-yn-2-ol
CID 11554753
6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol
CID 11596992
(2R)-1-[(1S,2R,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-6-tri(propan-2-yl)silyloxyhex-3-yn-2-ol
CID 16732039
(1S)-1-[(2S,3R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-propan-2-yloxy-4-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 122393355
(1R)-1-[(2S,3R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-propan-2-yloxy-4-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 122393361

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol?
The IUPAC name of (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol (CID 164668910) is (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol.
What is the SMILES notation for (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol?
The canonical SMILES for (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol is COCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCOC)C(C)(C)C#C[C@H](O)[C@H]1CCCC=C1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol?
The InChIKey is KJSYWKSQRKMFDS-FKWFRFQNSA-N. The full InChI is InChI=1S/C32H62O7Si2/c1-30(2,3)40(11,12)38-21-25-17-15-16-18-26(25)27(33)19-20-32(7,8)29(37-24-35-10)28(36-23-34-9)22-39-41(13,14)31(4,5)6/h17,26-29,33H,15-16,18,21-24H2,1-14H3/t26-,27-,28+,29-/m0/s1.
What are the key properties of (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol?
(1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol has a molecular weight of 615.01 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-5,6-bis(methoxymethoxy)-4,4-dimethylhept-2-yn-1-ol is sourced from PubChem (CID 164668910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).