(5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol

C19H30O4 — CID 139404902

IUPAC(5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol
SMILESCC1(C/C2=C/CCC(O)C(O)CC2)OC2CC/C=C\CCC2O1
InChIInChI=1S/C19H30O4/c1-19(13-14-7-6-8-15(20)16(21)12-11-14)22-17-9-4-2-3-5-10-18(17)23-19/h2-3,7,15-18,20-21H,4-6,8-13H2,1H3/b3-2-,14-7+
InChIKeyMKXBEFMXIPXBFJ-HQHDCNBVSA-N
MW322.44 g/mol
LogP3.23
Rot. Bonds2

About (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol

(5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol (PubChem CID 139404902) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol.

Molecular Properties

Compound Name(5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol
PubChem CID139404902
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name(5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol
SMILESCC1(C/C2=C/CCC(O)C(O)CC2)OC2CC/C=C\CCC2O1
InChIInChI=1S/C19H30O4/c1-19(13-14-7-6-8-15(20)16(21)12-11-14)22-17-9-4-2-3-5-10-18(17)23-19/h2-3,7,15-18,20-21H,4-6,8-13H2,1H3/b3-2-,14-7+
InChIKeyMKXBEFMXIPXBFJ-HQHDCNBVSA-N
XLogP3.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol?
The IUPAC name of (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol (CID 139404902) is (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol.
What is the SMILES notation for (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol?
The canonical SMILES for (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol is CC1(C/C2=C/CCC(O)C(O)CC2)OC2CC/C=C\CCC2O1.
What is the InChIKey of (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol?
The InChIKey is MKXBEFMXIPXBFJ-HQHDCNBVSA-N. The full InChI is InChI=1S/C19H30O4/c1-19(13-14-7-6-8-15(20)16(21)12-11-14)22-17-9-4-2-3-5-10-18(17)23-19/h2-3,7,15-18,20-21H,4-6,8-13H2,1H3/b3-2-,14-7+.
What are the key properties of (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol?
(5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol has a molecular weight of 322.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol is sourced from PubChem (CID 139404902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).