(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione

C20H24O6 — CID 10247945

IUPAC(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione
SMILESCOC1(OC)[C@@H]2C3C4C5C3[C@H]3[C@H]6C(=O)[C@@H]2[C@H](C(=O)[C@H]6[C@@H]5C3(OC)OC)[C@H]41
InChIInChI=1S/C20H24O6/c1-23-19(24-2)13-5-6-8-7(5)15-11-12(16(8)20(15,25-3)26-4)18(22)10(14(6)19)9(13)17(11)21/h5-16H,1-4H3/t5?,6?,7?,8?,9-,10+,11+,12-,13-,14+,15+,16-
InChIKeyXUZCFTNQCHKXPC-PMHQQILASA-N
MW360.41 g/mol
LogP0.59
Rot. Bonds4

About (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione

(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione (PubChem CID 10247945) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione.

Molecular Properties

Compound Name(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione
PubChem CID10247945
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione
SMILESCOC1(OC)[C@@H]2C3C4C5C3[C@H]3[C@H]6C(=O)[C@@H]2[C@H](C(=O)[C@H]6[C@@H]5C3(OC)OC)[C@H]41
InChIInChI=1S/C20H24O6/c1-23-19(24-2)13-5-6-8-7(5)15-11-12(16(8)20(15,25-3)26-4)18(22)10(14(6)19)9(13)17(11)21/h5-16H,1-4H3/t5?,6?,7?,8?,9-,10+,11+,12-,13-,14+,15+,16-
InChIKeyXUZCFTNQCHKXPC-PMHQQILASA-N
XLogP0.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione with MolForge

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Related Compounds

(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione
CID 11143785
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one
CID 139054009
[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
CID 124919984
(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 98044432
3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 13148319
(2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 10932469
8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 85387937
(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 132820611
(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 67899882
(1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione
CID 23231702
4-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione?
The IUPAC name of (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione (CID 10247945) is (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione.
What is the SMILES notation for (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione?
The canonical SMILES for (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione is COC1(OC)[C@@H]2C3C4C5C3[C@H]3[C@H]6C(=O)[C@@H]2[C@H](C(=O)[C@H]6[C@@H]5C3(OC)OC)[C@H]41.
What is the InChIKey of (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione?
The InChIKey is XUZCFTNQCHKXPC-PMHQQILASA-N. The full InChI is InChI=1S/C20H24O6/c1-23-19(24-2)13-5-6-8-7(5)15-11-12(16(8)20(15,25-3)26-4)18(22)10(14(6)19)9(13)17(11)21/h5-16H,1-4H3/t5?,6?,7?,8?,9-,10+,11+,12-,13-,14+,15+,16-.
What are the key properties of (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione?
(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione has a molecular weight of 360.41 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione is sourced from PubChem (CID 10247945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).