(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate

C32H44O5 — CID 126581868

IUPAC(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate
SMILESC=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(C(=O)OC2CC3CC2(C)CC3(C)C)=C(CCCCC)C(=O)C1=O
InChIInChI=1S/C32H44O5/c1-8-9-10-11-22-26(30(36)37-24-15-20-16-32(24,7)17-31(20,5)6)28(34)25(29(35)27(22)33)23-14-19(4)12-13-21(23)18(2)3/h14,20-21,23-24,34H,2,8-13,15-17H2,1,3-7H3/t20?,21?,23-,24?,32?/m1/s1
InChIKeyBDGHHIVBBVGFAW-MFOPGTDISA-N
MW508.70 g/mol
LogP7.13
Rot. Bonds8

About (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate

(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 126581868) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate
PubChem CID126581868
Molecular FormulaC32H44O5
Molecular Weight508.70 g/mol
Exact Mass508.32
IUPAC Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate
SMILESC=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(C(=O)OC2CC3CC2(C)CC3(C)C)=C(CCCCC)C(=O)C1=O
InChIInChI=1S/C32H44O5/c1-8-9-10-11-22-26(30(36)37-24-15-20-16-32(24,7)17-31(20,5)6)28(34)25(29(35)27(22)33)23-14-19(4)12-13-21(23)18(2)3/h14,20-21,23-24,34H,2,8-13,15-17H2,1,3-7H3/t20?,21?,23-,24?,32?/m1/s1
InChIKeyBDGHHIVBBVGFAW-MFOPGTDISA-N
XLogP7.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate (CID 126581868) is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate is C=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(C(=O)OC2CC3CC2(C)CC3(C)C)=C(CCCCC)C(=O)C1=O.
What is the InChIKey of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is BDGHHIVBBVGFAW-MFOPGTDISA-N. The full InChI is InChI=1S/C32H44O5/c1-8-9-10-11-22-26(30(36)37-24-15-20-16-32(24,7)17-31(20,5)6)28(34)25(29(35)27(22)33)23-14-19(4)12-13-21(23)18(2)3/h14,20-21,23-24,34H,2,8-13,15-17H2,1,3-7H3/t20?,21?,23-,24?,32?/m1/s1.
What are the key properties of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 508.70 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 126581868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).