methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C30H46O6 — CID 101241271

IUPACmethyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESC=C(COCOC)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]1(COCOC)C(C(=O)OC)=C(C(C)C)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C30H46O6/c1-18(2)25-26-21-9-10-22(12-21)27(26)30(15-36-17-33-6,28(25)29(31)34-7)13-24-19(3)8-11-23(24)20(4)14-35-16-32-5/h9-10,18-19,21-24,26-27H,4,8,11-17H2,1-3,5-7H3/t19-,21-,22+,23+,24-,26+,27+,30+/m1/s1
InChIKeyUFSGFKCIWWKPKK-OAGBBNRMSA-N
MW502.69 g/mol
LogP5.40
Rot. Bonds13

About methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 101241271) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID101241271
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Namemethyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESC=C(COCOC)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]1(COCOC)C(C(=O)OC)=C(C(C)C)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C30H46O6/c1-18(2)25-26-21-9-10-22(12-21)27(26)30(15-36-17-33-6,28(25)29(31)34-7)13-24-19(3)8-11-23(24)20(4)14-35-16-32-5/h9-10,18-19,21-24,26-27H,4,8,11-17H2,1-3,5-7H3/t19-,21-,22+,23+,24-,26+,27+,30+/m1/s1
InChIKeyUFSGFKCIWWKPKK-OAGBBNRMSA-N
XLogP5.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134922786
(1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155929230
(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
Diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
CID 15289128
5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 22815816
5-[(1R)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 56627976
prop-2-enoxymethyl (Z)-2,3-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoate
CID 141616747
Methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 157190522
Methane;methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 157914572
ethyl (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carboxylate
CID 10015560
dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate
CID 10911877
methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 11150914

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 101241271) is methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is C=C(COCOC)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]1(COCOC)C(C(=O)OC)=C(C(C)C)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is UFSGFKCIWWKPKK-OAGBBNRMSA-N. The full InChI is InChI=1S/C30H46O6/c1-18(2)25-26-21-9-10-22(12-21)27(26)30(15-36-17-33-6,28(25)29(31)34-7)13-24-19(3)8-11-23(24)20(4)14-35-16-32-5/h9-10,18-19,21-24,26-27H,4,8,11-17H2,1-3,5-7H3/t19-,21-,22+,23+,24-,26+,27+,30+/m1/s1.
What are the key properties of methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 502.69 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 101241271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).