trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol

C24H34O3 — CID 140746042

IUPACtrans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILES[2H]C(CCC(O)C([2H])([2H])[2H])C([2H])([2H])c1cccc(/C(=C/C=C2/C[C@@H](O)C[C@H](O)C2=C)CC)c1
InChIInChI=1S/C24H34O3/c1-4-20(12-13-21-15-23(26)16-24(27)18(21)3)22-11-7-10-19(14-22)9-6-5-8-17(2)25/h7,10-14,17,23-27H,3-6,8-9,15-16H2,1-2H3/b20-12+,21-13-/t17?,23-,24+/m1/s1/i2D3,6D,9D2/t6?,17?,23-,24+
InChIKeyDLBHBNFUGFQANB-QERBBFSKSA-N
MW376.57 g/mol
LogP4.57
Rot. Bonds9

About trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 140746042) has the molecular formula C24H34O3 and a molecular weight of 376.57 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID140746042
Molecular FormulaC24H34O3
Molecular Weight376.57 g/mol
Exact Mass376.29
IUPAC Nametrans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILES[2H]C(CCC(O)C([2H])([2H])[2H])C([2H])([2H])c1cccc(/C(=C/C=C2/C[C@@H](O)C[C@H](O)C2=C)CC)c1
InChIInChI=1S/C24H34O3/c1-4-20(12-13-21-15-23(26)16-24(27)18(21)3)22-11-7-10-19(14-22)9-6-5-8-17(2)25/h7,10-14,17,23-27H,3-6,8-9,15-16H2,1-2H3/b20-12+,21-13-/t17?,23-,24+/m1/s1/i2D3,6D,9D2/t6?,17?,23-,24+
InChIKeyDLBHBNFUGFQANB-QERBBFSKSA-N
XLogP4.57
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol (CID 140746042) is trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol is [2H]C(CCC(O)C([2H])([2H])[2H])C([2H])([2H])c1cccc(/C(=C/C=C2/C[C@@H](O)C[C@H](O)C2=C)CC)c1.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is DLBHBNFUGFQANB-QERBBFSKSA-N. The full InChI is InChI=1S/C24H34O3/c1-4-20(12-13-21-15-23(26)16-24(27)18(21)3)22-11-7-10-19(14-22)9-6-5-8-17(2)25/h7,10-14,17,23-27H,3-6,8-9,15-16H2,1-2H3/b20-12+,21-13-/t17?,23-,24+/m1/s1/i2D3,6D,9D2/t6?,17?,23-,24+.
What are the key properties of trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 376.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(E)-3-[3-(1,1,2,6,6,6-hexadeuterio-5-hydroxyhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 140746042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).