(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione

C28H34O6 — CID 163068068

IUPAC(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
SMILESCC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@@]34CC[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1
InChIInChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20-,22+,25-,26+,27-,28+/m0/s1
InChIKeyXXDCTQHRVNTDTI-IPXGRLNBSA-N
MW466.57 g/mol
LogP3.97
Rot. Bonds1

About (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione

(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione (PubChem CID 163068068) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione.

Molecular Properties

Compound Name(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
PubChem CID163068068
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
SMILESCC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@@]34CC[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1
InChIInChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20-,22+,25-,26+,27-,28+/m0/s1
InChIKeyXXDCTQHRVNTDTI-IPXGRLNBSA-N
XLogP3.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione with MolForge

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Related Compounds

(1R,4S,5R,13R,14R,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14-hydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-diene-6,20-dione
CID 23252165
(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 15341415
(1R,2R,10R,11S,14R,15R,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 24941992
(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 134145867
(1S,2R,5R,6R,9S,12S,13R,18S,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione
CID 163070009
(6R,9R,13R,17S)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-17-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 11754279
(1S,10R,14R,15R,16S)-16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one
CID 20704707
(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one
CID 16681117
2-[(1R)-1-[(4S,10R,13R,14R)-4,14-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 10298901
(2R)-2-[(1R)-1-hydroxy-1-[(9R,10R,13R,16R,17R)-16-hydroxy-10,13-dimethyl-1-oxo-4,7,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162984872
[(8R,9S,10R,13R,14R,15S,17S)-15-acetyloxy-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490857
(3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one
CID 162859837

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
The IUPAC name of (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione (CID 163068068) is (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione.
What is the SMILES notation for (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
The canonical SMILES for (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione is CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@@]34CC[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1.
What is the InChIKey of (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
The InChIKey is XXDCTQHRVNTDTI-IPXGRLNBSA-N. The full InChI is InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20-,22+,25-,26+,27-,28+/m0/s1.
What are the key properties of (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione has a molecular weight of 466.57 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione is sourced from PubChem (CID 163068068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).