(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol

C20H28O4 — CID 101106606

IUPAC(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol
SMILESC/C=C/[C@@H](OCc1ccccc1)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H28O4/c1-2-9-17(22-14-16-10-5-3-6-11-16)19(21)18-15-23-20(24-18)12-7-4-8-13-20/h2-3,5-6,9-11,17-19,21H,4,7-8,12-15H2,1H3/b9-2+/t17-,18-,19+/m1/s1
InChIKeyDNKZLZGDFAMDCS-KWCYFLNKSA-N
MW332.44 g/mol
LogP3.58
Rot. Bonds6

About (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol

(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol (PubChem CID 101106606) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol.

Molecular Properties

Compound Name(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol
PubChem CID101106606
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol
SMILESC/C=C/[C@@H](OCc1ccccc1)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H28O4/c1-2-9-17(22-14-16-10-5-3-6-11-16)19(21)18-15-23-20(24-18)12-7-4-8-13-20/h2-3,5-6,9-11,17-19,21H,4,7-8,12-15H2,1H3/b9-2+/t17-,18-,19+/m1/s1
InChIKeyDNKZLZGDFAMDCS-KWCYFLNKSA-N
XLogP3.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,1S,2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol
CID 101106620
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylethanol
CID 22856131
(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane
CID 71477674
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
CID 124837271
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
CID 11155967
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 139795486

Frequently Asked Questions

What is the IUPAC name of (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol?
The IUPAC name of (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol (CID 101106606) is (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol.
What is the SMILES notation for (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol?
The canonical SMILES for (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol is C/C=C/[C@@H](OCc1ccccc1)[C@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol?
The InChIKey is DNKZLZGDFAMDCS-KWCYFLNKSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-9-17(22-14-16-10-5-3-6-11-16)19(21)18-15-23-20(24-18)12-7-4-8-13-20/h2-3,5-6,9-11,17-19,21H,4,7-8,12-15H2,1H3/b9-2+/t17-,18-,19+/m1/s1.
What are the key properties of (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol?
(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol has a molecular weight of 332.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol is sourced from PubChem (CID 101106606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).