methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C33H45NO5 — CID 24996118

IUPACmethyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(C)C)=C5C)C4(C)CCC3(C)C2C1
InChIInChI=1S/C33H45NO5/c1-20-21-10-11-24-31(4,22(21)18-23(35)26(20)39-28(37)34(7)8)15-17-33(6)25-19-30(3,27(36)38-9)13-12-29(25,2)14-16-32(24,33)5/h10-11,18,25H,12-17,19H2,1-9H3
InChIKeyBCHDKANHNVHEMT-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.93
Rot. Bonds2

About methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 24996118) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID24996118
Molecular FormulaC33H45NO5
Molecular Weight535.73 g/mol
Exact Mass535.33
IUPAC Namemethyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(C)C)=C5C)C4(C)CCC3(C)C2C1
InChIInChI=1S/C33H45NO5/c1-20-21-10-11-24-31(4,22(21)18-23(35)26(20)39-28(37)34(7)8)15-17-33(6)25-19-30(3,27(36)38-9)13-12-29(25,2)14-16-32(24,33)5/h10-11,18,25H,12-17,19H2,1-9H3
InChIKeyBCHDKANHNVHEMT-UHFFFAOYSA-N
XLogP6.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
CID 14707060
[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
CID 118404334
(2-methoxy-2-oxoethyl) (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 59428287
methyl (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 10928927
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
ethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-phenylmethoxy-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 145300928
methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 85182479
[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate
CID 129067331
methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
CID 162820546

Frequently Asked Questions

What is the IUPAC name of methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 24996118) is methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is COC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(C)C)=C5C)C4(C)CCC3(C)C2C1.
What is the InChIKey of methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is BCHDKANHNVHEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-20-21-10-11-24-31(4,22(21)18-23(35)26(20)39-28(37)34(7)8)15-17-33(6)25-19-30(3,27(36)38-9)13-12-29(25,2)14-16-32(24,33)5/h10-11,18,25H,12-17,19H2,1-9H3.
What are the key properties of methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 535.73 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 24996118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).