tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane

C52H84O5Si — CID 158591323

IUPACtert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
SMILESC.C=C(C)C(C)C[C@H](C)CCC1O[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1=C.C=C(C)C(C)C[C@H](O)CCC1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C34H50O2Si.C17H30O3.CH4/c1-26(2)28(4)24-27(3)21-22-33-29(5)25-30(36-33)16-15-23-35-37(34(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32;1-12(2)13(3)10-15(19)7-8-17-14(4)11-16(20-17)6-5-9-18;/h9-14,17-20,27-28,30,33H,1,5,15-16,21-25H2,2-4,6-8H3;13,15-19H,1,4-11H2,2-3H3;1H4/t27-,28?,30+,33?;13?,15-,16+,17?;/m11./s1
InChIKeyHUMBGUAITWEHGB-OMEITMGVSA-N
MW817.32 g/mol
LogP11.93
Rot. Bonds22

About tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane

tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane (PubChem CID 158591323) has the molecular formula C52H84O5Si and a molecular weight of 817.32 g/mol. Its IUPAC name is tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane.

Molecular Properties

Compound Nametert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
PubChem CID158591323
Molecular FormulaC52H84O5Si
Molecular Weight817.32 g/mol
Exact Mass816.61
IUPAC Nametert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
SMILESC.C=C(C)C(C)C[C@H](C)CCC1O[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1=C.C=C(C)C(C)C[C@H](O)CCC1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C34H50O2Si.C17H30O3.CH4/c1-26(2)28(4)24-27(3)21-22-33-29(5)25-30(36-33)16-15-23-35-37(34(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32;1-12(2)13(3)10-15(19)7-8-17-14(4)11-16(20-17)6-5-9-18;/h9-14,17-20,27-28,30,33H,1,5,15-16,21-25H2,2-4,6-8H3;13,15-19H,1,4-11H2,2-3H3;1H4/t27-,28?,30+,33?;13?,15-,16+,17?;/m11./s1
InChIKeyHUMBGUAITWEHGB-OMEITMGVSA-N
XLogP11.93
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.32
LogP ≤ 511.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 11490586
(4R)-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
CID 58077855
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
CID 90211081
(3R,5R)-5-[2-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one;(3R,5R)-5-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one
CID 161322372
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
CID 11212760
(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 129031595
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
CID 88913790
(2S,4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptane-1,4-diol
CID 102323148
5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane
CID 18716228
[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate
CID 102418601
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016
(4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-1-en-4-ol
CID 11003481

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane?
The IUPAC name of tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane (CID 158591323) is tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane.
What is the SMILES notation for tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane?
The canonical SMILES for tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane is C.C=C(C)C(C)C[C@H](C)CCC1O[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1=C.C=C(C)C(C)C[C@H](O)CCC1O[C@@H](CCCO)CC1=C.
What is the InChIKey of tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane?
The InChIKey is HUMBGUAITWEHGB-OMEITMGVSA-N. The full InChI is InChI=1S/C34H50O2Si.C17H30O3.CH4/c1-26(2)28(4)24-27(3)21-22-33-29(5)25-30(36-33)16-15-23-35-37(34(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32;1-12(2)13(3)10-15(19)7-8-17-14(4)11-16(20-17)6-5-9-18;/h9-14,17-20,27-28,30,33H,1,5,15-16,21-25H2,2-4,6-8H3;13,15-19H,1,4-11H2,2-3H3;1H4/t27-,28?,30+,33?;13?,15-,16+,17?;/m11./s1.
What are the key properties of tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane?
tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane has a molecular weight of 817.32 g/mol, XLogP of 11.93, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane is sourced from PubChem (CID 158591323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).