(E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol

C24H36O5 — CID 134972721

IUPAC(E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol
SMILESC/C(=C\CO)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C24H36O5/c1-18(13-15-25)10-11-21-20(26-16-19-8-6-5-7-9-19)12-14-24(4,28-21)22-17-27-23(2,3)29-22/h5-9,13,20-22,25H,10-12,14-17H2,1-4H3/b18-13+/t20-,21+,22+,24-/m0/s1
InChIKeyFQASKZWRAQYHOO-LXOZMQMPSA-N
MW404.55 g/mol
LogP4.38
Rot. Bonds8

About (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol

(E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol (PubChem CID 134972721) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol
PubChem CID134972721
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol
SMILESC/C(=C\CO)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C24H36O5/c1-18(13-15-25)10-11-21-20(26-16-19-8-6-5-7-9-19)12-14-24(4,28-21)22-17-27-23(2,3)29-22/h5-9,13,20-22,25H,10-12,14-17H2,1-4H3/b18-13+/t20-,21+,22+,24-/m0/s1
InChIKeyFQASKZWRAQYHOO-LXOZMQMPSA-N
XLogP4.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol?
The IUPAC name of (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol (CID 134972721) is (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol.
What is the SMILES notation for (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol?
The canonical SMILES for (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol is C/C(=C\CO)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol?
The InChIKey is FQASKZWRAQYHOO-LXOZMQMPSA-N. The full InChI is InChI=1S/C24H36O5/c1-18(13-15-25)10-11-21-20(26-16-19-8-6-5-7-9-19)12-14-24(4,28-21)22-17-27-23(2,3)29-22/h5-9,13,20-22,25H,10-12,14-17H2,1-4H3/b18-13+/t20-,21+,22+,24-/m0/s1.
What are the key properties of (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol?
(E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol has a molecular weight of 404.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol is sourced from PubChem (CID 134972721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).