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

C24H40O5 — CID 127030345

IUPAC(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1
InChIInChI=1S/C24H40O5/c1-17(11-16-24(27)18(2)10-8-13-22(24,4)5)9-7-14-23(6)15-12-20(28-29-23)19(3)21(25)26/h9,19-20,27H,2,7-8,10-16H2,1,3-6H3,(H,25,26)/b17-9+/t19-,20+,23-,24?/m0/s1
InChIKeyRJSBLBVYBHFZDR-RWQHEHNPSA-N
MW408.58 g/mol
LogP5.58
Rot. Bonds8

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

(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 127030345) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID127030345
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1
InChIInChI=1S/C24H40O5/c1-17(11-16-24(27)18(2)10-8-13-22(24,4)5)9-7-14-23(6)15-12-20(28-29-23)19(3)21(25)26/h9,19-20,27H,2,7-8,10-16H2,1,3-6H3,(H,25,26)/b17-9+/t19-,20+,23-,24?/m0/s1
InChIKeyRJSBLBVYBHFZDR-RWQHEHNPSA-N
XLogP5.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid (CID 127030345) is (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid is C=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)O)OO1.
What is the InChIKey of (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is RJSBLBVYBHFZDR-RWQHEHNPSA-N. The full InChI is InChI=1S/C24H40O5/c1-17(11-16-24(27)18(2)10-8-13-22(24,4)5)9-7-14-23(6)15-12-20(28-29-23)19(3)21(25)26/h9,19-20,27H,2,7-8,10-16H2,1,3-6H3,(H,25,26)/b17-9+/t19-,20+,23-,24?/m0/s1.
What are the key properties of (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 127030345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).