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

C20H28O3 — CID 71477674

IUPAC(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane
SMILESC=CC[C@H](COCc1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H28O3/c1-2-9-18(15-21-14-17-10-5-3-6-11-17)19-16-22-20(23-19)12-7-4-8-13-20/h2-3,5-6,10-11,18-19H,1,4,7-9,12-16H2/t18-,19-/m1/s1
InChIKeyBMMGUPPZJFNKCA-RTBURBONSA-N
MW316.44 g/mol
LogP4.47
Rot. Bonds7

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

(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane (PubChem CID 71477674) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane
PubChem CID71477674
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane
SMILESC=CC[C@H](COCc1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H28O3/c1-2-9-18(15-21-14-17-10-5-3-6-11-17)19-16-22-20(23-19)12-7-4-8-13-20/h2-3,5-6,10-11,18-19H,1,4,7-9,12-16H2/t18-,19-/m1/s1
InChIKeyBMMGUPPZJFNKCA-RTBURBONSA-N
XLogP4.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethenyl-1,4-dioxaspiro[4.5]decan-3-yl)-2-phenylmethoxyethanol
CID 163289119
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylethanol
CID 22856131
(E,1S,2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol
CID 101106620
(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol
CID 101106606
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enoxy]-diphenylsilane
CID 11597593
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
CID 3257099
CID 3257099
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane (CID 71477674) is (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane is C=CC[C@H](COCc1ccccc1)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is BMMGUPPZJFNKCA-RTBURBONSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-9-18(15-21-14-17-10-5-3-6-11-17)19-16-22-20(23-19)12-7-4-8-13-20/h2-3,5-6,10-11,18-19H,1,4,7-9,12-16H2/t18-,19-/m1/s1.
What are the key properties of (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane?
(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 316.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 71477674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).