(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol

C20H34O3 — CID 10892635

IUPAC(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol
SMILESC=C[C@@]1(C)CC[C@H](/C(=C/C[C@@H](O)C(C)(C)O)CO)C[C@@H]1C(=C)C
InChIInChI=1S/C20H34O3/c1-7-20(6)11-10-15(12-17(20)14(2)3)16(13-21)8-9-18(22)19(4,5)23/h7-8,15,17-18,21-23H,1-2,9-13H2,3-6H3/b16-8+/t15-,17+,18+,20-/m0/s1
InChIKeyLIIVAVMDEGBHMT-CEKIEGOGSA-N
MW322.49 g/mol
LogP3.61
Rot. Bonds7

About (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol

(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol (PubChem CID 10892635) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol.

Molecular Properties

Compound Name(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol
PubChem CID10892635
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol
SMILESC=C[C@@]1(C)CC[C@H](/C(=C/C[C@@H](O)C(C)(C)O)CO)C[C@@H]1C(=C)C
InChIInChI=1S/C20H34O3/c1-7-20(6)11-10-15(12-17(20)14(2)3)16(13-21)8-9-18(22)19(4,5)23/h7-8,15,17-18,21-23H,1-2,9-13H2,3-6H3/b16-8+/t15-,17+,18+,20-/m0/s1
InChIKeyLIIVAVMDEGBHMT-CEKIEGOGSA-N
XLogP3.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol with MolForge

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Related Compounds

Lobatriene
CID 639731
Erinacol
CID 101348970
Sagittariol
CID 101603339
Physacoztomatin
CID 49799161
12-Hydroxy-6-epi-albrassitriol
CID 10588128
Albrassitriol
CID 13890776
Jewenol A
CID 14137512
Myrrhanol A
CID 42608309
2-Methyl-5-(6-methylhept-5-en-2-yl)cyclohex-3-ene-1,2-diol
CID 14633005
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol
CID 131752035
(13R,14R)-7-Labdene-13,14,15-triol
CID 340130
Cyathatriol
CID 101316898

Frequently Asked Questions

What is the IUPAC name of (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol?
The IUPAC name of (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol (CID 10892635) is (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol.
What is the SMILES notation for (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol?
The canonical SMILES for (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol is C=C[C@@]1(C)CC[C@H](/C(=C/C[C@@H](O)C(C)(C)O)CO)C[C@@H]1C(=C)C.
What is the InChIKey of (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol?
The InChIKey is LIIVAVMDEGBHMT-CEKIEGOGSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-20(6)11-10-15(12-17(20)14(2)3)16(13-21)8-9-18(22)19(4,5)23/h7-8,15,17-18,21-23H,1-2,9-13H2,3-6H3/b16-8+/t15-,17+,18+,20-/m0/s1.
What are the key properties of (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol?
(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol has a molecular weight of 322.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-methylhept-2-ene-1,5,6-triol is sourced from PubChem (CID 10892635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).