cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate

C27H37NO6 — CID 118975177

IUPACcyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@H](C(C)C2)[C@@]31CCN(C)COC(=O)OC1CCCCC1
InChIInChI=1S/C27H37NO6/c1-17-15-18-9-12-22(31-3)24-23(18)27(20(17)10-11-21(29)25(27)34-24)13-14-28(2)16-32-26(30)33-19-7-5-4-6-8-19/h9,12,17,19-20,25H,4-8,10-11,13-16H2,1-3H3/t17?,20-,25-,27-/m0/s1
InChIKeyHHZXWZRGFDEGDY-IACPUMTKSA-N
MW471.59 g/mol
LogP4.63
Rot. Bonds7

About cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate

cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate (PubChem CID 118975177) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate.

Molecular Properties

Compound Namecyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate
PubChem CID118975177
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Namecyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@H](C(C)C2)[C@@]31CCN(C)COC(=O)OC1CCCCC1
InChIInChI=1S/C27H37NO6/c1-17-15-18-9-12-22(31-3)24-23(18)27(20(17)10-11-21(29)25(27)34-24)13-14-28(2)16-32-26(30)33-19-7-5-4-6-8-19/h9,12,17,19-20,25H,4-8,10-11,13-16H2,1-3H3/t17?,20-,25-,27-/m0/s1
InChIKeyHHZXWZRGFDEGDY-IACPUMTKSA-N
XLogP4.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate with MolForge

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Related Compounds

(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 117065091
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-2-amino-3-methylpentanoic acid
CID 131726793

Frequently Asked Questions

What is the IUPAC name of cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate?
The IUPAC name of cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate (CID 118975177) is cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate.
What is the SMILES notation for cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate?
The canonical SMILES for cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate is COc1ccc2c3c1O[C@H]1C(=O)CC[C@@H](C(C)C2)[C@@]31CCN(C)COC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate?
The InChIKey is HHZXWZRGFDEGDY-IACPUMTKSA-N. The full InChI is InChI=1S/C27H37NO6/c1-17-15-18-9-12-22(31-3)24-23(18)27(20(17)10-11-21(29)25(27)34-24)13-14-28(2)16-32-26(30)33-19-7-5-4-6-8-19/h9,12,17,19-20,25H,4-8,10-11,13-16H2,1-3H3/t17?,20-,25-,27-/m0/s1.
What are the key properties of cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate?
cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate has a molecular weight of 471.59 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate is sourced from PubChem (CID 118975177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).