(6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one

C34H62O6Si — CID 11215512

IUPAC(6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2C/C=C\CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C34H62O6Si/c1-12-13-15-18-28-25-29(38-33(6,7)37-28)23-22-27(35)21-20-26(2)31-30(39-34(8,9)40-31)19-16-14-17-24-36-41(10,11)32(3,4)5/h12,14,16,26,28-31H,1,13,15,17-25H2,2-11H3/b16-14-/t26-,28+,29+,30-,31-/m1/s1
InChIKeyQNBIZLFJSPGPKD-LWIUOWBXSA-N
MW594.95 g/mol
LogP8.90
Rot. Bonds17

About (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one

(6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one (PubChem CID 11215512) has the molecular formula C34H62O6Si and a molecular weight of 594.95 g/mol. Its IUPAC name is (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one.

Molecular Properties

Compound Name(6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one
PubChem CID11215512
Molecular FormulaC34H62O6Si
Molecular Weight594.95 g/mol
Exact Mass594.43
IUPAC Name(6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2C/C=C\CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C34H62O6Si/c1-12-13-15-18-28-25-29(38-33(6,7)37-28)23-22-27(35)21-20-26(2)31-30(39-34(8,9)40-31)19-16-14-17-24-36-41(10,11)32(3,4)5/h12,14,16,26,28-31H,1,13,15,17-25H2,2-11H3/b16-14-/t26-,28+,29+,30-,31-/m1/s1
InChIKeyQNBIZLFJSPGPKD-LWIUOWBXSA-N
XLogP8.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.95
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(4R,5S)-2,2-dimethyl-5-[(1R,2R)-2-methyl-1-triethylsilyloxybut-3-enyl]-1,3-dioxolan-4-yl]-4-methoxybutanal
CID 11957837
(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one
CID 14430704
(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
CID 14430706
(2S,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
CID 14430707
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one
CID 134878731
(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
CID 134951436
ethyl (5S,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10674519
ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10840737
(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal
CID 11101112
(3R,5S,6R)-6-[(1S,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 15694409
(3R,5S,6R)-6-[(1R,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 102532910
(4R)-4-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentanal
CID 11246102

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
The IUPAC name of (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one (CID 11215512) is (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one.
What is the SMILES notation for (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
The canonical SMILES for (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one is C=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2C/C=C\CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
The InChIKey is QNBIZLFJSPGPKD-LWIUOWBXSA-N. The full InChI is InChI=1S/C34H62O6Si/c1-12-13-15-18-28-25-29(38-33(6,7)37-28)23-22-27(35)21-20-26(2)31-30(39-34(8,9)40-31)19-16-14-17-24-36-41(10,11)32(3,4)5/h12,14,16,26,28-31H,1,13,15,17-25H2,2-11H3/b16-14-/t26-,28+,29+,30-,31-/m1/s1.
What are the key properties of (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
(6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one has a molecular weight of 594.95 g/mol, XLogP of 8.90, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one is sourced from PubChem (CID 11215512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).