3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C22H30O4 — CID 10473589

IUPAC3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H30O4/c1-14(10-12-22(4)11-6-7-15(2)16(22)3)8-9-17-20(24)18(23)13-19(26-5)21(17)25/h8,13,15,24H,3,6-7,9-12H2,1-2,4-5H3/b14-8+/t15-,22-/m1/s1
InChIKeyIAMSURZACLERPY-XMRYUXBUSA-N
MW358.48 g/mol
LogP4.98
Rot. Bonds6

About 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10473589) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID10473589
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H30O4/c1-14(10-12-22(4)11-6-7-15(2)16(22)3)8-9-17-20(24)18(23)13-19(26-5)21(17)25/h8,13,15,24H,3,6-7,9-12H2,1-2,4-5H3/b14-8+/t15-,22-/m1/s1
InChIKeyIAMSURZACLERPY-XMRYUXBUSA-N
XLogP4.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 10473589) is 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is IAMSURZACLERPY-XMRYUXBUSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(10-12-22(4)11-6-7-15(2)16(22)3)8-9-17-20(24)18(23)13-19(26-5)21(17)25/h8,13,15,24H,3,6-7,9-12H2,1-2,4-5H3/b14-8+/t15-,22-/m1/s1.
What are the key properties of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10473589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).