16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione

C29H36O6 — CID 90740559

IUPAC16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione
SMILESCC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(=O)C=CC(=O)C65C(C)C45CCC23C)C1
InChIInChI=1S/C29H36O6/c1-14-11-21(34-25(33)17(14)13-30)15(2)18-5-6-19-20-12-24-29(35-24)23(32)8-7-22(31)28(29)16(3)27(20,28)10-9-26(18,19)4/h7-8,15-16,18-21,24,30H,5-6,9-13H2,1-4H3
InChIKeyPIRIZMKFDKUWBO-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.56
Rot. Bonds3

About 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione

16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione (PubChem CID 90740559) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione.

Molecular Properties

Compound Name16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione
PubChem CID90740559
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione
SMILESCC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(=O)C=CC(=O)C65C(C)C45CCC23C)C1
InChIInChI=1S/C29H36O6/c1-14-11-21(34-25(33)17(14)13-30)15(2)18-5-6-19-20-12-24-29(35-24)23(32)8-7-22(31)28(29)16(3)27(20,28)10-9-26(18,19)4/h7-8,15-16,18-21,24,30H,5-6,9-13H2,1-4H3
InChIKeyPIRIZMKFDKUWBO-UHFFFAOYSA-N
XLogP3.56
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione with MolForge

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Related Compounds

(3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one
CID 143956524
(2R,6R,7R,9R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 58443792
(1R,2R,6S,7R,9R,11R,12S,15S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 163048254
(1S,2R,6S,7R,9R,11S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 5287384
(2R,5S,6S,7R,9R,16S)-5,6-dihydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 11409195
(1S,2R,6S,7R,9R,11R,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 162855310
10-hydroxy-6-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,5a-dimethyl-3-oxo-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[6,7-e]indene-10a-carbaldehyde
CID 77145342
(1S,2R,6S,7R,9R,11R,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 162938497
(2R)-2-[1-[(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 154790496
2-[1-(10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 163025395
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyrimidin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 176969832
2-[1-(1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 72999858

Frequently Asked Questions

What is the IUPAC name of 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione?
The IUPAC name of 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione (CID 90740559) is 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione.
What is the SMILES notation for 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione?
The canonical SMILES for 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione is CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(=O)C=CC(=O)C65C(C)C45CCC23C)C1.
What is the InChIKey of 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione?
The InChIKey is PIRIZMKFDKUWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-14-11-21(34-25(33)17(14)13-30)15(2)18-5-6-19-20-12-24-29(35-24)23(32)8-7-22(31)28(29)16(3)27(20,28)10-9-26(18,19)4/h7-8,15-16,18-21,24,30H,5-6,9-13H2,1-4H3.
What are the key properties of 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione?
16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione has a molecular weight of 480.60 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione is sourced from PubChem (CID 90740559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).