(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal

C29H36O7 — CID 10074545

IUPAC(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal
SMILESCC1(C)O[C@H]([C@H](OCc2ccccc2)[C@H](/C=C/C=O)OCc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C29H36O7/c1-28(2)33-20-24(34-28)26-27(36-29(3,4)35-26)25(32-19-22-14-9-6-10-15-22)23(16-11-17-30)31-18-21-12-7-5-8-13-21/h5-17,23-27H,18-20H2,1-4H3/b16-11+/t23-,24+,25+,26+,27+/m0/s1
InChIKeyRRDCLNMJRQQLCH-KNIBJTMESA-N
MW496.60 g/mol
LogP4.58
Rot. Bonds11

About (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal

(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal (PubChem CID 10074545) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal.

Molecular Properties

Compound Name(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal
PubChem CID10074545
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal
SMILESCC1(C)O[C@H]([C@H](OCc2ccccc2)[C@H](/C=C/C=O)OCc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C29H36O7/c1-28(2)33-20-24(34-28)26-27(36-29(3,4)35-26)25(32-19-22-14-9-6-10-15-22)23(16-11-17-30)31-18-21-12-7-5-8-13-21/h5-17,23-27H,18-20H2,1-4H3/b16-11+/t23-,24+,25+,26+,27+/m0/s1
InChIKeyRRDCLNMJRQQLCH-KNIBJTMESA-N
XLogP4.58
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal with MolForge

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Related Compounds

(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 101132923
N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
(E)-4-phenylmethoxypent-2-enal
CID 59042461
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane
CID 18666558
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
CID 59585333
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal?
The IUPAC name of (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal (CID 10074545) is (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal.
What is the SMILES notation for (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal?
The canonical SMILES for (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal is CC1(C)O[C@H]([C@H](OCc2ccccc2)[C@H](/C=C/C=O)OCc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal?
The InChIKey is RRDCLNMJRQQLCH-KNIBJTMESA-N. The full InChI is InChI=1S/C29H36O7/c1-28(2)33-20-24(34-28)26-27(36-29(3,4)35-26)25(32-19-22-14-9-6-10-15-22)23(16-11-17-30)31-18-21-12-7-5-8-13-21/h5-17,23-27H,18-20H2,1-4H3/b16-11+/t23-,24+,25+,26+,27+/m0/s1.
What are the key properties of (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal?
(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal has a molecular weight of 496.60 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal is sourced from PubChem (CID 10074545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).