2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid

C20H30O5Si — CID 173227443

IUPAC2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid
SMILESC[Si](C)(C)C#CC=CC=C[C@H]1OC2(CCCCC2)OC1COCC(=O)O
InChIInChI=1S/C20H30O5Si/c1-26(2,3)14-10-5-4-7-11-17-18(15-23-16-19(21)22)25-20(24-17)12-8-6-9-13-20/h4-5,7,11,17-18H,6,8-9,12-13,15-16H2,1-3H3,(H,21,22)/t17-,18?/m1/s1
InChIKeyNFYJDXXQOUJTHD-QNSVNVJESA-N
MW378.54 g/mol
LogP3.53
Rot. Bonds6

About 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid

2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid (PubChem CID 173227443) has the molecular formula C20H30O5Si and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid
PubChem CID173227443
Molecular FormulaC20H30O5Si
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Name2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid
SMILESC[Si](C)(C)C#CC=CC=C[C@H]1OC2(CCCCC2)OC1COCC(=O)O
InChIInChI=1S/C20H30O5Si/c1-26(2,3)14-10-5-4-7-11-17-18(15-23-16-19(21)22)25-20(24-17)12-8-6-9-13-20/h4-5,7,11,17-18H,6,8-9,12-13,15-16H2,1-3H3,(H,21,22)/t17-,18?/m1/s1
InChIKeyNFYJDXXQOUJTHD-QNSVNVJESA-N
XLogP3.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid (CID 173227443) is 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid is C[Si](C)(C)C#CC=CC=C[C@H]1OC2(CCCCC2)OC1COCC(=O)O.
What is the InChIKey of 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid?
The InChIKey is NFYJDXXQOUJTHD-QNSVNVJESA-N. The full InChI is InChI=1S/C20H30O5Si/c1-26(2,3)14-10-5-4-7-11-17-18(15-23-16-19(21)22)25-20(24-17)12-8-6-9-13-20/h4-5,7,11,17-18H,6,8-9,12-13,15-16H2,1-3H3,(H,21,22)/t17-,18?/m1/s1.
What are the key properties of 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid?
2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid has a molecular weight of 378.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 173227443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).