methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate

C25H42O5 — CID 10550177

IUPACmethyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
SMILESC=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m1/s1
InChIKeyRZBOFZRCMWQHOO-FPABNSTDSA-N
MW422.61 g/mol
LogP5.67
Rot. Bonds8

About methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate

methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate (PubChem CID 10550177) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
PubChem CID10550177
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Namemethyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
SMILESC=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m1/s1
InChIKeyRZBOFZRCMWQHOO-FPABNSTDSA-N
XLogP5.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate (CID 10550177) is methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate is C=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)OC)OO1.
What is the InChIKey of methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The InChIKey is RZBOFZRCMWQHOO-FPABNSTDSA-N. The full InChI is InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m1/s1.
What are the key properties of methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate has a molecular weight of 422.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate is sourced from PubChem (CID 10550177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).