benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate

C21H28O5 — CID 54125558

IUPACbenzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate
SMILESO=C(CCC=CC[C@@H]1CC2(CCC1O)OCCO2)OCc1ccccc1
InChIInChI=1S/C21H28O5/c22-19-11-12-21(25-13-14-26-21)15-18(19)9-5-2-6-10-20(23)24-16-17-7-3-1-4-8-17/h1-5,7-8,18-19,22H,6,9-16H2/t18-,19?/m1/s1
InChIKeyNQSDFELMIGYOOY-MRTLOADZSA-N
MW360.45 g/mol
LogP3.36
Rot. Bonds7

About benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate

benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate (PubChem CID 54125558) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate.

Molecular Properties

Compound Namebenzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate
PubChem CID54125558
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namebenzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate
SMILESO=C(CCC=CC[C@@H]1CC2(CCC1O)OCCO2)OCc1ccccc1
InChIInChI=1S/C21H28O5/c22-19-11-12-21(25-13-14-26-21)15-18(19)9-5-2-6-10-20(23)24-16-17-7-3-1-4-8-17/h1-5,7-8,18-19,22H,6,9-16H2/t18-,19?/m1/s1
InChIKeyNQSDFELMIGYOOY-MRTLOADZSA-N
XLogP3.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
[(7R,8R)-7-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 25130205
benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate
CID 166015472
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
CID 143382520
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166458703
benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 57424363
benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate
CID 146167661
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate?
The IUPAC name of benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate (CID 54125558) is benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate.
What is the SMILES notation for benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate?
The canonical SMILES for benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate is O=C(CCC=CC[C@@H]1CC2(CCC1O)OCCO2)OCc1ccccc1.
What is the InChIKey of benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate?
The InChIKey is NQSDFELMIGYOOY-MRTLOADZSA-N. The full InChI is InChI=1S/C21H28O5/c22-19-11-12-21(25-13-14-26-21)15-18(19)9-5-2-6-10-20(23)24-16-17-7-3-1-4-8-17/h1-5,7-8,18-19,22H,6,9-16H2/t18-,19?/m1/s1.
What are the key properties of benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate?
benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate has a molecular weight of 360.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(7R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]hex-4-enoate is sourced from PubChem (CID 54125558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).