(2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol

C23H34O5 — CID 11463445

IUPAC(2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](O)[C@@H](CO)[C@H]1OC(c2ccc(OC)cc2)OC[C@H]1C
InChIInChI=1S/C23H34O5/c1-6-7-15(2)12-16(3)21(25)20(13-24)22-17(4)14-27-23(28-22)18-8-10-19(26-5)11-9-18/h6-12,15,17,20-25H,13-14H2,1-5H3/b7-6-,16-12+/t15-,17+,20+,21+,22-,23?/m0/s1
InChIKeyAULNETLWJCBBRR-XCFNNGBISA-N
MW390.52 g/mol
LogP3.87
Rot. Bonds8

About (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol

(2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol (PubChem CID 11463445) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol.

Molecular Properties

Compound Name(2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol
PubChem CID11463445
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](O)[C@@H](CO)[C@H]1OC(c2ccc(OC)cc2)OC[C@H]1C
InChIInChI=1S/C23H34O5/c1-6-7-15(2)12-16(3)21(25)20(13-24)22-17(4)14-27-23(28-22)18-8-10-19(26-5)11-9-18/h6-12,15,17,20-25H,13-14H2,1-5H3/b7-6-,16-12+/t15-,17+,20+,21+,22-,23?/m0/s1
InChIKeyAULNETLWJCBBRR-XCFNNGBISA-N
XLogP3.87
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
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 (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol?
The IUPAC name of (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol (CID 11463445) is (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol.
What is the SMILES notation for (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol?
The canonical SMILES for (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol is C/C=C\[C@H](C)/C=C(\C)[C@@H](O)[C@@H](CO)[C@H]1OC(c2ccc(OC)cc2)OC[C@H]1C.
What is the InChIKey of (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol?
The InChIKey is AULNETLWJCBBRR-XCFNNGBISA-N. The full InChI is InChI=1S/C23H34O5/c1-6-7-15(2)12-16(3)21(25)20(13-24)22-17(4)14-27-23(28-22)18-8-10-19(26-5)11-9-18/h6-12,15,17,20-25H,13-14H2,1-5H3/b7-6-,16-12+/t15-,17+,20+,21+,22-,23?/m0/s1.
What are the key properties of (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol?
(2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol has a molecular weight of 390.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol is sourced from PubChem (CID 11463445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).