(3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid

C18H30O4 — CID 24754800

IUPAC(3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid
SMILESC=C[C@H](CC(=O)O)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1
InChIInChI=1S/C18H30O4/c1-7-14(11-16(19)20)15-12-18(6,10-8-9-13(2)3)22-17(4,5)21-15/h7,9,14-15H,1,8,10-12H2,2-6H3,(H,19,20)/t14-,15-,18+/m1/s1
InChIKeyGIIYQFHHYZIHMB-RKVPGOIHSA-N
MW310.43 g/mol
LogP4.31
Rot. Bonds7

About (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid

(3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid (PubChem CID 24754800) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid
PubChem CID24754800
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid
SMILESC=C[C@H](CC(=O)O)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1
InChIInChI=1S/C18H30O4/c1-7-14(11-16(19)20)15-12-18(6,10-8-9-13(2)3)22-17(4,5)21-15/h7,9,14-15H,1,8,10-12H2,2-6H3,(H,19,20)/t14-,15-,18+/m1/s1
InChIKeyGIIYQFHHYZIHMB-RKVPGOIHSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid?
The IUPAC name of (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid (CID 24754800) is (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid.
What is the SMILES notation for (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid?
The canonical SMILES for (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid is C=C[C@H](CC(=O)O)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1.
What is the InChIKey of (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid?
The InChIKey is GIIYQFHHYZIHMB-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-14(11-16(19)20)15-12-18(6,10-8-9-13(2)3)22-17(4,5)21-15/h7,9,14-15H,1,8,10-12H2,2-6H3,(H,19,20)/t14-,15-,18+/m1/s1.
What are the key properties of (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid?
(3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid is sourced from PubChem (CID 24754800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).