2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol

C24H44O7 — CID 67792951

IUPAC2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CC1(CC(C)(CO)CO)C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C24H44O7/c1-22(13-26,14-27)11-24(12-23(2,15-28)16-29)8-17-7-20(19(10-25)18(17)9-24)31-21-5-3-4-6-30-21/h17-21,25-29H,3-16H2,1-2H3/t17-,18+,19+,20+,21?/m0/s1
InChIKeyMOZMPGPQXXAIDX-XVCZEBDFSA-N
MW444.61 g/mol
LogP1.68
Rot. Bonds11

About 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol

2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol (PubChem CID 67792951) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol
PubChem CID67792951
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CC1(CC(C)(CO)CO)C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C24H44O7/c1-22(13-26,14-27)11-24(12-23(2,15-28)16-29)8-17-7-20(19(10-25)18(17)9-24)31-21-5-3-4-6-30-21/h17-21,25-29H,3-16H2,1-2H3/t17-,18+,19+,20+,21?/m0/s1
InChIKeyMOZMPGPQXXAIDX-XVCZEBDFSA-N
XLogP1.68
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol (CID 67792951) is 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol is CC(CO)(CO)CC1(CC(C)(CO)CO)C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@@H]2C1.
What is the InChIKey of 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol?
The InChIKey is MOZMPGPQXXAIDX-XVCZEBDFSA-N. The full InChI is InChI=1S/C24H44O7/c1-22(13-26,14-27)11-24(12-23(2,15-28)16-29)8-17-7-20(19(10-25)18(17)9-24)31-21-5-3-4-6-30-21/h17-21,25-29H,3-16H2,1-2H3/t17-,18+,19+,20+,21?/m0/s1.
What are the key properties of 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol?
2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol has a molecular weight of 444.61 g/mol, XLogP of 1.68, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 67792951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).