(6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran

C20H36O3 — CID 11461498

IUPAC(6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran
SMILESCCCCCCCCC[C@@]1([C@H]2COC(C)(C)O2)CC=C(C)CO1
InChIInChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-13-20(14-12-17(2)15-22-20)18-16-21-19(3,4)23-18/h12,18H,5-11,13-16H2,1-4H3/t18-,20+/m1/s1
InChIKeyGKRQBNVROUYFAH-QUCCMNQESA-N
MW324.51 g/mol
LogP5.38
Rot. Bonds9

About (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran

(6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran (PubChem CID 11461498) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran.

Molecular Properties

Compound Name(6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran
PubChem CID11461498
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran
SMILESCCCCCCCCC[C@@]1([C@H]2COC(C)(C)O2)CC=C(C)CO1
InChIInChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-13-20(14-12-17(2)15-22-20)18-16-21-19(3,4)23-18/h12,18H,5-11,13-16H2,1-4H3/t18-,20+/m1/s1
InChIKeyGKRQBNVROUYFAH-QUCCMNQESA-N
XLogP5.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran with MolForge

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Launch Full Analysis

Related Compounds

(2R,3aS,9aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 24905348
(2S,3aS,9aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393070
(3aS,9aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 162648269
(2R,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013173
(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013174
(2S,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013175
(2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013176
(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393071
(3aS,9aS)-2-methyl-2-prop-2-enoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393072
(2R,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57394793
(2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57401792
2-(1,4-Dioxaspiro[4.5]dec-6-en-6-yl)propan-2-ol
CID 101702211

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran?
The IUPAC name of (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran (CID 11461498) is (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran.
What is the SMILES notation for (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran?
The canonical SMILES for (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran is CCCCCCCCC[C@@]1([C@H]2COC(C)(C)O2)CC=C(C)CO1.
What is the InChIKey of (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran?
The InChIKey is GKRQBNVROUYFAH-QUCCMNQESA-N. The full InChI is InChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-13-20(14-12-17(2)15-22-20)18-16-21-19(3,4)23-18/h12,18H,5-11,13-16H2,1-4H3/t18-,20+/m1/s1.
What are the key properties of (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran?
(6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran has a molecular weight of 324.51 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran is sourced from PubChem (CID 11461498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).