2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid

C21H36O6 — CID 143270573

IUPAC2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid
SMILESC=CCC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@H](C)[C@]2(CC[C@](CO)(CC(=O)O)O2)C1
InChIInChI=1S/C21H36O6/c1-4-5-6-17(24)19(3,13-22)16-8-7-15(2)21(11-16)10-9-20(14-23,27-21)12-18(25)26/h4,15-17,22-24H,1,5-14H2,2-3H3,(H,25,26)/t15-,16+,17-,19+,20+,21-/m0/s1
InChIKeyRIAAUKSWKJQDFS-NUKYBCBUSA-N
MW384.51 g/mol
LogP2.50
Rot. Bonds9

About 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid

2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 143270573) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid
PubChem CID143270573
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid
SMILESC=CCC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@H](C)[C@]2(CC[C@](CO)(CC(=O)O)O2)C1
InChIInChI=1S/C21H36O6/c1-4-5-6-17(24)19(3,13-22)16-8-7-15(2)21(11-16)10-9-20(14-23,27-21)12-18(25)26/h4,15-17,22-24H,1,5-14H2,2-3H3,(H,25,26)/t15-,16+,17-,19+,20+,21-/m0/s1
InChIKeyRIAAUKSWKJQDFS-NUKYBCBUSA-N
XLogP2.50
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid (CID 143270573) is 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid is C=CCC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@H](C)[C@]2(CC[C@](CO)(CC(=O)O)O2)C1.
What is the InChIKey of 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is RIAAUKSWKJQDFS-NUKYBCBUSA-N. The full InChI is InChI=1S/C21H36O6/c1-4-5-6-17(24)19(3,13-22)16-8-7-15(2)21(11-16)10-9-20(14-23,27-21)12-18(25)26/h4,15-17,22-24H,1,5-14H2,2-3H3,(H,25,26)/t15-,16+,17-,19+,20+,21-/m0/s1.
What are the key properties of 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid?
2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 384.51 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 143270573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).