(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one

C25H44O6 — CID 72701390

IUPAC(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CCO)OC(C)(C)O1
InChIInChI=1S/C25H44O6/c1-7-8-9-10-20-17-21(29-24(3,4)28-20)14-13-19(27)12-11-18(2)23-22(15-16-26)30-25(5,6)31-23/h7,18,20-23,26H,1,8-17H2,2-6H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyGCAVPSGULNBNQC-YDXQKAQTSA-N
MW440.62 g/mol
LogP4.92
Rot. Bonds13

About (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one

(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one (PubChem CID 72701390) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one.

Molecular Properties

Compound Name(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one
PubChem CID72701390
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CCO)OC(C)(C)O1
InChIInChI=1S/C25H44O6/c1-7-8-9-10-20-17-21(29-24(3,4)28-20)14-13-19(27)12-11-18(2)23-22(15-16-26)30-25(5,6)31-23/h7,18,20-23,26H,1,8-17H2,2-6H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyGCAVPSGULNBNQC-YDXQKAQTSA-N
XLogP4.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one with MolForge

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Related Compounds

(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one
CID 134971556
2-(7-Hydroxy-3-oxo-dodec-1-en-10-yl)-2,4,5-trimethyl-1,3-dioxolane
CID 21507654
(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(2S,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one
CID 58626919
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520565
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520569
(4S,5R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520975
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 77665993
(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one
CID 91038456
(2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one
CID 158442919
(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one
CID 10853734
(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one
CID 10969455
1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone
CID 11312571

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one?
The IUPAC name of (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one (CID 72701390) is (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one.
What is the SMILES notation for (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one?
The canonical SMILES for (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one is C=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CCO)OC(C)(C)O1.
What is the InChIKey of (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one?
The InChIKey is GCAVPSGULNBNQC-YDXQKAQTSA-N. The full InChI is InChI=1S/C25H44O6/c1-7-8-9-10-20-17-21(29-24(3,4)28-20)14-13-19(27)12-11-18(2)23-22(15-16-26)30-25(5,6)31-23/h7,18,20-23,26H,1,8-17H2,2-6H3/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one?
(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one has a molecular weight of 440.62 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one is sourced from PubChem (CID 72701390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).