(3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol

C28H44O5 — CID 166779318

IUPAC(3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol
SMILESCC1/C=C(/CC2(C)OC3CC/C=C\CCC3O2)CCC(/C2=C/C(O)C(O)CCCC2)CC1O
InChIInChI=1S/C28H44O5/c1-19-15-20(18-28(2)32-26-11-5-3-4-6-12-27(26)33-28)13-14-22(16-24(19)30)21-9-7-8-10-23(29)25(31)17-21/h3-4,15,17,19,22-27,29-31H,5-14,16,18H2,1-2H3/b4-3-,20-15+,21-17+
InChIKeyUNNIKMNZOKCESX-YIHXSSOZSA-N
MW460.66 g/mol
LogP4.95
Rot. Bonds3

About (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol

(3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol (PubChem CID 166779318) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol.

Molecular Properties

Compound Name(3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol
PubChem CID166779318
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol
SMILESCC1/C=C(/CC2(C)OC3CC/C=C\CCC3O2)CCC(/C2=C/C(O)C(O)CCCC2)CC1O
InChIInChI=1S/C28H44O5/c1-19-15-20(18-28(2)32-26-11-5-3-4-6-12-27(26)33-28)13-14-22(16-24(19)30)21-9-7-8-10-23(29)25(31)17-21/h3-4,15,17,19,22-27,29-31H,5-14,16,18H2,1-2H3/b4-3-,20-15+,21-17+
InChIKeyUNNIKMNZOKCESX-YIHXSSOZSA-N
XLogP4.95
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol?
The IUPAC name of (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol (CID 166779318) is (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol.
What is the SMILES notation for (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol?
The canonical SMILES for (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol is CC1/C=C(/CC2(C)OC3CC/C=C\CCC3O2)CCC(/C2=C/C(O)C(O)CCCC2)CC1O.
What is the InChIKey of (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol?
The InChIKey is UNNIKMNZOKCESX-YIHXSSOZSA-N. The full InChI is InChI=1S/C28H44O5/c1-19-15-20(18-28(2)32-26-11-5-3-4-6-12-27(26)33-28)13-14-22(16-24(19)30)21-9-7-8-10-23(29)25(31)17-21/h3-4,15,17,19,22-27,29-31H,5-14,16,18H2,1-2H3/b4-3-,20-15+,21-17+.
What are the key properties of (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol?
(3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol has a molecular weight of 460.66 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[(4Z)-7-hydroxy-6-methyl-4-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-4-en-1-yl]cyclooct-3-ene-1,2-diol is sourced from PubChem (CID 166779318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).