1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol

C31H60O6Si — CID 11261453

IUPAC1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol
SMILESCOCOCC1=C[C@H]([C@H]2COC(C)(C)O2)[C@@](C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)(C(C)O)CC1
InChIInChI=1S/C31H60O6Si/c1-21(2)38(22(3)4,23(5)6)36-17-25(8)24(7)16-31(26(9)32)14-13-27(18-34-20-33-12)15-28(31)29-19-35-30(10,11)37-29/h15,21-26,28-29,32H,13-14,16-20H2,1-12H3/t24-,25-,26?,28+,29+,31-/m0/s1
InChIKeyVKJBGICCRCKUBO-WXJUAPTKSA-N
MW556.90 g/mol
LogP7.32
Rot. Bonds15

About 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol

1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol (PubChem CID 11261453) has the molecular formula C31H60O6Si and a molecular weight of 556.90 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol
PubChem CID11261453
Molecular FormulaC31H60O6Si
Molecular Weight556.90 g/mol
Exact Mass556.42
IUPAC Name1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol
SMILESCOCOCC1=C[C@H]([C@H]2COC(C)(C)O2)[C@@](C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)(C(C)O)CC1
InChIInChI=1S/C31H60O6Si/c1-21(2)38(22(3)4,23(5)6)36-17-25(8)24(7)16-31(26(9)32)14-13-27(18-34-20-33-12)15-28(31)29-19-35-30(10,11)37-29/h15,21-26,28-29,32H,13-14,16-20H2,1-12H3/t24-,25-,26?,28+,29+,31-/m0/s1
InChIKeyVKJBGICCRCKUBO-WXJUAPTKSA-N
XLogP7.32
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.90
LogP ≤ 57.32
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol?
The IUPAC name of 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol (CID 11261453) is 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol.
What is the SMILES notation for 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol?
The canonical SMILES for 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol is COCOCC1=C[C@H]([C@H]2COC(C)(C)O2)[C@@](C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)(C(C)O)CC1.
What is the InChIKey of 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol?
The InChIKey is VKJBGICCRCKUBO-WXJUAPTKSA-N. The full InChI is InChI=1S/C31H60O6Si/c1-21(2)38(22(3)4,23(5)6)36-17-25(8)24(7)16-31(26(9)32)14-13-27(18-34-20-33-12)15-28(31)29-19-35-30(10,11)37-29/h15,21-26,28-29,32H,13-14,16-20H2,1-12H3/t24-,25-,26?,28+,29+,31-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol?
1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol has a molecular weight of 556.90 g/mol, XLogP of 7.32, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol is sourced from PubChem (CID 11261453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).