(2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol

C18H32O3 — CID 11415231

IUPAC(2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol
SMILESC=CC[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C(OC)OC
InChIInChI=1S/C18H32O3/c1-7-8-14(19)11-16-13(4)9-10-15(12(2)3)17(16)18(20-5)21-6/h7,9,12,14-19H,1,8,10-11H2,2-6H3/t14-,15-,16+,17-/m1/s1
InChIKeyMPVGNEQODRKPKJ-WCXIOVBPSA-N
MW296.45 g/mol
LogP3.79
Rot. Bonds8

About (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol

(2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol (PubChem CID 11415231) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol
PubChem CID11415231
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol
SMILESC=CC[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C(OC)OC
InChIInChI=1S/C18H32O3/c1-7-8-14(19)11-16-13(4)9-10-15(12(2)3)17(16)18(20-5)21-6/h7,9,12,14-19H,1,8,10-11H2,2-6H3/t14-,15-,16+,17-/m1/s1
InChIKeyMPVGNEQODRKPKJ-WCXIOVBPSA-N
XLogP3.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol?
The IUPAC name of (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol (CID 11415231) is (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol.
What is the SMILES notation for (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol?
The canonical SMILES for (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol is C=CC[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C(OC)OC.
What is the InChIKey of (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol?
The InChIKey is MPVGNEQODRKPKJ-WCXIOVBPSA-N. The full InChI is InChI=1S/C18H32O3/c1-7-8-14(19)11-16-13(4)9-10-15(12(2)3)17(16)18(20-5)21-6/h7,9,12,14-19H,1,8,10-11H2,2-6H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol?
(2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol has a molecular weight of 296.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-2-ol is sourced from PubChem (CID 11415231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).