(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol

C21H30O5 — CID 146409174

IUPAC(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol
SMILESC=CCC1OC(C[C@@]2(C)COC(C)(C)O2)C(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C21H30O5/c1-5-9-16-18(22)19(23-13-15-10-7-6-8-11-15)17(25-16)12-21(4)14-24-20(2,3)26-21/h5-8,10-11,16-19,22H,1,9,12-14H2,2-4H3/t16?,17?,18-,19?,21-/m0/s1
InChIKeyRCDHWFRIQMHXGX-QUHNBWEVSA-N
MW362.47 g/mol
LogP3.21
Rot. Bonds7

About (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol

(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol (PubChem CID 146409174) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol
PubChem CID146409174
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol
SMILESC=CCC1OC(C[C@@]2(C)COC(C)(C)O2)C(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C21H30O5/c1-5-9-16-18(22)19(23-13-15-10-7-6-8-11-15)17(25-16)12-21(4)14-24-20(2,3)26-21/h5-8,10-11,16-19,22H,1,9,12-14H2,2-4H3/t16?,17?,18-,19?,21-/m0/s1
InChIKeyRCDHWFRIQMHXGX-QUHNBWEVSA-N
XLogP3.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.21
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

(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
[(2R)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;(2S,3S,4R,5R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-ol
CID 157286686
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 58747870
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
(2S,3R,4S,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-prop-2-enoxyoxan-4-ol
CID 100923922
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404

Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol?
The IUPAC name of (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol (CID 146409174) is (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol.
What is the SMILES notation for (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol?
The canonical SMILES for (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol is C=CCC1OC(C[C@@]2(C)COC(C)(C)O2)C(OCc2ccccc2)[C@H]1O.
What is the InChIKey of (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol?
The InChIKey is RCDHWFRIQMHXGX-QUHNBWEVSA-N. The full InChI is InChI=1S/C21H30O5/c1-5-9-16-18(22)19(23-13-15-10-7-6-8-11-15)17(25-16)12-21(4)14-24-20(2,3)26-21/h5-8,10-11,16-19,22H,1,9,12-14H2,2-4H3/t16?,17?,18-,19?,21-/m0/s1.
What are the key properties of (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol?
(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol has a molecular weight of 362.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol is sourced from PubChem (CID 146409174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).