2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid

C17H28O7 — CID 10450185

IUPAC2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid
SMILESCC(/C=C/C[C@H]1CO[C@@H]2[C@H](OC(C)(CC(=O)O)[C@H]2O)[C@@H]1O)[C@H](C)O
InChIInChI=1S/C17H28O7/c1-9(10(2)18)5-4-6-11-8-23-15-14(13(11)21)24-17(3,16(15)22)7-12(19)20/h4-5,9-11,13-16,18,21-22H,6-8H2,1-3H3,(H,19,20)/b5-4+/t9?,10-,11-,13+,14+,15+,16-,17?/m0/s1
InChIKeyUBOKPVRZBHCCHW-KMKQIKOXSA-N
MW344.40 g/mol
LogP0.32
Rot. Bonds6

About 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid

2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid (PubChem CID 10450185) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid
PubChem CID10450185
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid
SMILESCC(/C=C/C[C@H]1CO[C@@H]2[C@H](OC(C)(CC(=O)O)[C@H]2O)[C@@H]1O)[C@H](C)O
InChIInChI=1S/C17H28O7/c1-9(10(2)18)5-4-6-11-8-23-15-14(13(11)21)24-17(3,16(15)22)7-12(19)20/h4-5,9-11,13-16,18,21-22H,6-8H2,1-3H3,(H,19,20)/b5-4+/t9?,10-,11-,13+,14+,15+,16-,17?/m0/s1
InChIKeyUBOKPVRZBHCCHW-KMKQIKOXSA-N
XLogP0.32
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid with MolForge

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Related Compounds

[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] hexanoate
CID 137637831
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137655417
Pachyclavulariaenone E
CID 15922613
Pachyclavulariaenone F
CID 15922614
Eunicin
CID 5358827
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137658018
(1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
CID 44378866
2-[(1R,4S,5R)-4-(5-hydroxy-4,5,8-trimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379317
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
2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379635
amphiasterin B1
CID 44418803

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid?
The IUPAC name of 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid (CID 10450185) is 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid.
What is the SMILES notation for 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid?
The canonical SMILES for 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid is CC(/C=C/C[C@H]1CO[C@@H]2[C@H](OC(C)(CC(=O)O)[C@H]2O)[C@@H]1O)[C@H](C)O.
What is the InChIKey of 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid?
The InChIKey is UBOKPVRZBHCCHW-KMKQIKOXSA-N. The full InChI is InChI=1S/C17H28O7/c1-9(10(2)18)5-4-6-11-8-23-15-14(13(11)21)24-17(3,16(15)22)7-12(19)20/h4-5,9-11,13-16,18,21-22H,6-8H2,1-3H3,(H,19,20)/b5-4+/t9?,10-,11-,13+,14+,15+,16-,17?/m0/s1.
What are the key properties of 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid?
2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid has a molecular weight of 344.40 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid is sourced from PubChem (CID 10450185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).