methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate

C24H28O2 — CID 87699124

IUPACmethyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate
SMILESCOC(=O)C1CCC2CCC3C(=C2C1)C=CC1=C2C=CC=CC2CCC13
InChIInChI=1S/C24H28O2/c1-26-24(25)17-7-6-16-9-11-21-20-10-8-15-4-2-3-5-18(15)19(20)12-13-22(21)23(16)14-17/h2-5,12-13,15-17,20-21H,6-11,14H2,1H3
InChIKeyZXJGSTFGXAEIKZ-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.30
Rot. Bonds1

About methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate

methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate (PubChem CID 87699124) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate
PubChem CID87699124
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Namemethyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate
SMILESCOC(=O)C1CCC2CCC3C(=C2C1)C=CC1=C2C=CC=CC2CCC13
InChIInChI=1S/C24H28O2/c1-26-24(25)17-7-6-16-9-11-21-20-10-8-15-4-2-3-5-18(15)19(20)12-13-22(21)23(16)14-17/h2-5,12-13,15-17,20-21H,6-11,14H2,1H3
InChIKeyZXJGSTFGXAEIKZ-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate with MolForge

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Related Compounds

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CID 69004949
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CID 642990
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-(5-methyl-1H-imidazol-2-yl)cyclohexane-1-carboxylate
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methyl 4-(5-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxylate
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methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
methyl 3-cyclopropyl-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylate
CID 156536133
methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylate
CID 58509447
methyl 3-bromo-4-hydroxycyclohexane-1-carboxylate
CID 59143766
methyl (6S)-2-amino-5,6,7,8-tetrahydroquinazoline-6-carboxylate
CID 99991123

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate?
The IUPAC name of methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate (CID 87699124) is methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate.
What is the SMILES notation for methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate?
The canonical SMILES for methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate is COC(=O)C1CCC2CCC3C(=C2C1)C=CC1=C2C=CC=CC2CCC13.
What is the InChIKey of methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate?
The InChIKey is ZXJGSTFGXAEIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-26-24(25)17-7-6-16-9-11-21-20-10-8-15-4-2-3-5-18(15)19(20)12-13-22(21)23(16)14-17/h2-5,12-13,15-17,20-21H,6-11,14H2,1H3.
What are the key properties of methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate?
methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,4,4a,5,6,6a,6b,7,8,8a-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 87699124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).