(4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one

C30H50O4Si — CID 132528869

IUPAC(4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one
SMILESC=CC[C@@]1(C)C([C@@H]2OC(=O)O[C@@]2(CC=C(C)C)C(C)(C)/C=C/C)=CCC[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C30H50O4Si/c1-11-20-28(8,9)30(22-19-23(6)7)26(32-27(31)33-30)24-17-16-18-25(29(24,10)21-12-2)34-35(13-3,14-4)15-5/h11-12,17,19-20,25-26H,2,13-16,18,21-22H2,1,3-10H3/b20-11+/t25-,26-,29-,30+/m0/s1
InChIKeyXTBZSWPCZZSCGB-WDQLKVBSSA-N
MW502.81 g/mol
LogP8.91
Rot. Bonds12

About (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one

(4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one (PubChem CID 132528869) has the molecular formula C30H50O4Si and a molecular weight of 502.81 g/mol. Its IUPAC name is (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one
PubChem CID132528869
Molecular FormulaC30H50O4Si
Molecular Weight502.81 g/mol
Exact Mass502.35
IUPAC Name(4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one
SMILESC=CC[C@@]1(C)C([C@@H]2OC(=O)O[C@@]2(CC=C(C)C)C(C)(C)/C=C/C)=CCC[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C30H50O4Si/c1-11-20-28(8,9)30(22-19-23(6)7)26(32-27(31)33-30)24-17-16-18-25(29(24,10)21-12-2)34-35(13-3,14-4)15-5/h11-12,17,19-20,25-26H,2,13-16,18,21-22H2,1,3-10H3/b20-11+/t25-,26-,29-,30+/m0/s1
InChIKeyXTBZSWPCZZSCGB-WDQLKVBSSA-N
XLogP8.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one?
The IUPAC name of (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one (CID 132528869) is (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one is C=CC[C@@]1(C)C([C@@H]2OC(=O)O[C@@]2(CC=C(C)C)C(C)(C)/C=C/C)=CCC[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one?
The InChIKey is XTBZSWPCZZSCGB-WDQLKVBSSA-N. The full InChI is InChI=1S/C30H50O4Si/c1-11-20-28(8,9)30(22-19-23(6)7)26(32-27(31)33-30)24-17-16-18-25(29(24,10)21-12-2)34-35(13-3,14-4)15-5/h11-12,17,19-20,25-26H,2,13-16,18,21-22H2,1,3-10H3/b20-11+/t25-,26-,29-,30+/m0/s1.
What are the key properties of (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one?
(4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one has a molecular weight of 502.81 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(3-methylbut-2-enyl)-4-[(E)-2-methylpent-3-en-2-yl]-5-[(5S,6S)-6-methyl-6-prop-2-enyl-5-triethylsilyloxycyclohexen-1-yl]-1,3-dioxolan-2-one is sourced from PubChem (CID 132528869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).