(2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol

C23H40O3 — CID 59987688

IUPAC(2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C[C@H](O)[C@H](C=C)OCOC
InChIInChI=1S/C23H40O3/c1-8-10-17(5)13-20-18(6)11-12-19(16(3)4)21(20)14-22(24)23(9-2)26-15-25-7/h8-9,11,16-17,19-24H,1-2,10,12-15H2,3-7H3/t17?,19-,20+,21-,22+,23+/m1/s1
InChIKeyLPONULVMNZTWCL-UTECOTHKSA-N
MW364.57 g/mol
LogP5.37
Rot. Bonds12

About (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol

(2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol (PubChem CID 59987688) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol
PubChem CID59987688
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name(2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C[C@H](O)[C@H](C=C)OCOC
InChIInChI=1S/C23H40O3/c1-8-10-17(5)13-20-18(6)11-12-19(16(3)4)21(20)14-22(24)23(9-2)26-15-25-7/h8-9,11,16-17,19-24H,1-2,10,12-15H2,3-7H3/t17?,19-,20+,21-,22+,23+/m1/s1
InChIKeyLPONULVMNZTWCL-UTECOTHKSA-N
XLogP5.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.37
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 (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol?
The IUPAC name of (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol (CID 59987688) is (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol.
What is the SMILES notation for (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol?
The canonical SMILES for (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol is C=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C[C@H](O)[C@H](C=C)OCOC.
What is the InChIKey of (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol?
The InChIKey is LPONULVMNZTWCL-UTECOTHKSA-N. The full InChI is InChI=1S/C23H40O3/c1-8-10-17(5)13-20-18(6)11-12-19(16(3)4)21(20)14-22(24)23(9-2)26-15-25-7/h8-9,11,16-17,19-24H,1-2,10,12-15H2,3-7H3/t17?,19-,20+,21-,22+,23+/m1/s1.
What are the key properties of (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol?
(2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol has a molecular weight of 364.57 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol is sourced from PubChem (CID 59987688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).