(5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one

C18H32O4 — CID 59890474

IUPAC(5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one
SMILESC=CCC(C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C18H32O4/c1-8-9-12(2)15(19)13(3)16(20)17(4,5)14-10-11-21-18(6,7)22-14/h8,12-15,19H,1,9-11H2,2-7H3/t12?,13?,14-,15-/m0/s1
InChIKeyFRPVJCQQXXCBSH-WUCCLRPBSA-N
MW312.45 g/mol
LogP3.33
Rot. Bonds7

About (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one

(5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one (PubChem CID 59890474) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one.

Molecular Properties

Compound Name(5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one
PubChem CID59890474
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one
SMILESC=CCC(C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C18H32O4/c1-8-9-12(2)15(19)13(3)16(20)17(4,5)14-10-11-21-18(6,7)22-14/h8,12-15,19H,1,9-11H2,2-7H3/t12?,13?,14-,15-/m0/s1
InChIKeyFRPVJCQQXXCBSH-WUCCLRPBSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one?
The IUPAC name of (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one (CID 59890474) is (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one.
What is the SMILES notation for (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one?
The canonical SMILES for (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one is C=CCC(C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one?
The InChIKey is FRPVJCQQXXCBSH-WUCCLRPBSA-N. The full InChI is InChI=1S/C18H32O4/c1-8-9-12(2)15(19)13(3)16(20)17(4,5)14-10-11-21-18(6,7)22-14/h8,12-15,19H,1,9-11H2,2-7H3/t12?,13?,14-,15-/m0/s1.
What are the key properties of (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one?
(5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one has a molecular weight of 312.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one is sourced from PubChem (CID 59890474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).