7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C35H56O6Si — CID 90844101

IUPAC7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CCCC2CC=CC(CC#CC(=O)OC(CC3COC(C)(C)O3)CC=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1)O2
InChIInChI=1S/C35H56O6Si/c1-25(2)42(26(3)4,27(5)6)41-32-20-12-19-31(23-33-24-37-35(8,9)40-33)39-34(36)21-13-18-30-17-11-16-29(38-30)15-10-14-28(7)22-32/h11-12,17,20,25-27,29-33H,7,10,14-16,18-19,22-24H2,1-6,8-9H3
InChIKeyYHFMLEMTBGIIPJ-UHFFFAOYSA-N
MW600.91 g/mol
LogP8.18
Rot. Bonds7

About 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 90844101) has the molecular formula C35H56O6Si and a molecular weight of 600.91 g/mol. Its IUPAC name is 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID90844101
Molecular FormulaC35H56O6Si
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CCCC2CC=CC(CC#CC(=O)OC(CC3COC(C)(C)O3)CC=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1)O2
InChIInChI=1S/C35H56O6Si/c1-25(2)42(26(3)4,27(5)6)41-32-20-12-19-31(23-33-24-37-35(8,9)40-33)39-34(36)21-13-18-30-17-11-16-29(38-30)15-10-14-28(7)22-32/h11-12,17,20,25-27,29-33H,7,10,14-16,18-19,22-24H2,1-6,8-9H3
InChIKeyYHFMLEMTBGIIPJ-UHFFFAOYSA-N
XLogP8.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
methyl (2Z)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 101954341
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 135022646
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 139249721
methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate
CID 139249722
(3aS,5R,9S,10E,11aS)-9-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-7H-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 165365157
[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
CID 10642029

Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 90844101) is 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CCCC2CC=CC(CC#CC(=O)OC(CC3COC(C)(C)O3)CC=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1)O2.
What is the InChIKey of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is YHFMLEMTBGIIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O6Si/c1-25(2)42(26(3)4,27(5)6)41-32-20-12-19-31(23-33-24-37-35(8,9)40-33)39-34(36)21-13-18-30-17-11-16-29(38-30)15-10-14-28(7)22-32/h11-12,17,20,25-27,29-33H,7,10,14-16,18-19,22-24H2,1-6,8-9H3.
What are the key properties of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 600.91 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 90844101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).