(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one

C22H20O5 — CID 12993495

IUPAC(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
SMILESCOc1ccc2c(c1)OC[C@H]1[C@@H]2c2c(c3ccccc3oc2=O)OC1(C)C
InChIInChI=1S/C22H20O5/c1-22(2)15-11-25-17-10-12(24-3)8-9-13(17)18(15)19-20(27-22)14-6-4-5-7-16(14)26-21(19)23/h4-10,15,18H,11H2,1-3H3/t15-,18+/m0/s1
InChIKeyDSZVSSPQGBCCIP-MAUKXSAKSA-N
MW364.40 g/mol
LogP4.11
Rot. Bonds1

About (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one

(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one (PubChem CID 12993495) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one.

Molecular Properties

Compound Name(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
PubChem CID12993495
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
SMILESCOc1ccc2c(c1)OC[C@H]1[C@@H]2c2c(c3ccccc3oc2=O)OC1(C)C
InChIInChI=1S/C22H20O5/c1-22(2)15-11-25-17-10-12(24-3)8-9-13(17)18(15)19-20(27-22)14-6-4-5-7-16(14)26-21(19)23/h4-10,15,18H,11H2,1-3H3/t15-,18+/m0/s1
InChIKeyDSZVSSPQGBCCIP-MAUKXSAKSA-N
XLogP4.11
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one with MolForge

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Related Compounds

(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one
CID 12993496
(1S,10R)-4-methoxy-11,11,15,15-tetramethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide
CID 100928324
(2R,3R)-3-(2,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424575
(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one
CID 134830737
(4R)-4-(6-methoxy-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 99992460
(1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one
CID 11222838
(1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one
CID 118712116
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605
(1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide
CID 100928334
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723

Frequently Asked Questions

What is the IUPAC name of (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one?
The IUPAC name of (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one (CID 12993495) is (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one.
What is the SMILES notation for (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one?
The canonical SMILES for (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one is COc1ccc2c(c1)OC[C@H]1[C@@H]2c2c(c3ccccc3oc2=O)OC1(C)C.
What is the InChIKey of (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one?
The InChIKey is DSZVSSPQGBCCIP-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H20O5/c1-22(2)15-11-25-17-10-12(24-3)8-9-13(17)18(15)19-20(27-22)14-6-4-5-7-16(14)26-21(19)23/h4-10,15,18H,11H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one?
(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one has a molecular weight of 364.40 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one is sourced from PubChem (CID 12993495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).