(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one

C17H28O6 — CID 10853734

IUPAC(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one
SMILESC=CC(CCO)C[C@@H]1CC(OC)(OC)[C@]2(CC(=O)C(C)CO2)O1
InChIInChI=1S/C17H28O6/c1-5-13(6-7-18)8-14-9-16(20-3,21-4)17(23-14)10-15(19)12(2)11-22-17/h5,12-14,18H,1,6-11H2,2-4H3/t12?,13?,14-,17+/m1/s1
InChIKeyCWDFGVBVSYFIES-GROLMSMHSA-N
MW328.41 g/mol
LogP1.66
Rot. Bonds7

About (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one

(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one (PubChem CID 10853734) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one
PubChem CID10853734
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one
SMILESC=CC(CCO)C[C@@H]1CC(OC)(OC)[C@]2(CC(=O)C(C)CO2)O1
InChIInChI=1S/C17H28O6/c1-5-13(6-7-18)8-14-9-16(20-3,21-4)17(23-14)10-15(19)12(2)11-22-17/h5,12-14,18H,1,6-11H2,2-4H3/t12?,13?,14-,17+/m1/s1
InChIKeyCWDFGVBVSYFIES-GROLMSMHSA-N
XLogP1.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4H-Furo[2,3-b]pyran-4-one, hexahydro-3a,5-dihydroxy-6-(hydroxymethyl)-3-(6-hydroxy-5-methyl-1-methylenehexyl)-, (3S,5R,6R,7aR)-
CID 509254
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 10914782
(3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one
CID 134846316
(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
(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
CID 138970580
(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
(5S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylnon-8-en-3-one
CID 59890474
methyl 2-[(2S,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]pent-4-enoate
CID 68339523
(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
(4S,5S,6S)-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 70258324

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one?
The IUPAC name of (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one (CID 10853734) is (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one.
What is the SMILES notation for (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one?
The canonical SMILES for (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one is C=CC(CCO)C[C@@H]1CC(OC)(OC)[C@]2(CC(=O)C(C)CO2)O1.
What is the InChIKey of (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one?
The InChIKey is CWDFGVBVSYFIES-GROLMSMHSA-N. The full InChI is InChI=1S/C17H28O6/c1-5-13(6-7-18)8-14-9-16(20-3,21-4)17(23-14)10-15(19)12(2)11-22-17/h5,12-14,18H,1,6-11H2,2-4H3/t12?,13?,14-,17+/m1/s1.
What are the key properties of (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one?
(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one has a molecular weight of 328.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one is sourced from PubChem (CID 10853734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).