(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one

C18H30O5 — CID 10592246

IUPAC(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one
SMILESCC(C)=CC[C@]1(C)C(=O)O[C@H](C[C@H]2COC(C)(C)O2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H30O5/c1-11(2)7-8-18(6)15(19)12(3)14(22-16(18)20)9-13-10-21-17(4,5)23-13/h7,12-15,19H,8-10H2,1-6H3/t12-,13+,14-,15+,18+/m1/s1
InChIKeyGPWWNGFIJNEQIX-JSEZXORMSA-N
MW326.43 g/mol
LogP2.81
Rot. Bonds4

About (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one

(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one (PubChem CID 10592246) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one.

Molecular Properties

Compound Name(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one
PubChem CID10592246
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one
SMILESCC(C)=CC[C@]1(C)C(=O)O[C@H](C[C@H]2COC(C)(C)O2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H30O5/c1-11(2)7-8-18(6)15(19)12(3)14(22-16(18)20)9-13-10-21-17(4,5)23-13/h7,12-15,19H,8-10H2,1-6H3/t12-,13+,14-,15+,18+/m1/s1
InChIKeyGPWWNGFIJNEQIX-JSEZXORMSA-N
XLogP2.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 11353344
Peloruside A
CID 6918506
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z)-9-octadecenoate
CID 6452701
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z,Z)-9,12-octadecadienoate
CID 6453341
(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(E,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-one
CID 145992055
methyl 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 44379358
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379377
Gephyronic acid (hemiketal-beta)
CID 52952025
Gephyronic acid (hemiketal)
CID 52952026
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(E,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 101019205
4-(5-Hydroxy-4,8-dimethyl-7-nonenyl)-4-methyl-3,8-dioxabicyclo(3.2.1)octane-1-acetic acid
CID 134356
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 102110160

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one?
The IUPAC name of (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one (CID 10592246) is (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one.
What is the SMILES notation for (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one?
The canonical SMILES for (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one is CC(C)=CC[C@]1(C)C(=O)O[C@H](C[C@H]2COC(C)(C)O2)[C@@H](C)[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one?
The InChIKey is GPWWNGFIJNEQIX-JSEZXORMSA-N. The full InChI is InChI=1S/C18H30O5/c1-11(2)7-8-18(6)15(19)12(3)14(22-16(18)20)9-13-10-21-17(4,5)23-13/h7,12-15,19H,8-10H2,1-6H3/t12-,13+,14-,15+,18+/m1/s1.
What are the key properties of (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one?
(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one has a molecular weight of 326.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one is sourced from PubChem (CID 10592246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).