3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C22H38O7P2 — CID 18343631

IUPAC3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=O)C1CC2OC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1
InChIInChI=1S/C22H38O7P2/c1-12-8-7-9-22(6)17(27-22)10-15(14(3)23)26-18(24)11-16(28-30)21(4,5)20(25)13(2)19(12)29-31/h12-13,15-17,19H,7-11,30-31H2,1-6H3
InChIKeyYHADZQHVXJPHAS-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.83
Rot. Bonds3

About 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 18343631) has the molecular formula C22H38O7P2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID18343631
Molecular FormulaC22H38O7P2
Molecular Weight476.49 g/mol
Exact Mass476.21
IUPAC Name3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=O)C1CC2OC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1
InChIInChI=1S/C22H38O7P2/c1-12-8-7-9-22(6)17(27-22)10-15(14(3)23)26-18(24)11-16(28-30)21(4,5)20(25)13(2)19(12)29-31/h12-13,15-17,19H,7-11,30-31H2,1-6H3
InChIKeyYHADZQHVXJPHAS-UHFFFAOYSA-N
XLogP3.83
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8,8,10,12,16-Pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid
CID 18343632
(3R,4S,5R,6R,9R,10S,11S,12R,14R)-14-ethyl-3,5,6,7,7,9,11-heptamethyl-10,12-bis(phosphanyloxy)-4-sulfanyloxy-oxacyclotetradecane-2,13-dione
CID 59657350
11-(Diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59887208
(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 122595078
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 129047089
(1S,3S,7S,10R,11S,16R)-3-acetyl-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 145768159
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 158740195
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 158802194
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11092790
[(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
CID 145466957
[(3R,5R,7R,8S,9R,12R,13S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
CID 145467382
(1S,3S,7S,10R,12S,16R)-3-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177586458

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 18343631) is 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=O)C1CC2OC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.
What is the InChIKey of 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is YHADZQHVXJPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7P2/c1-12-8-7-9-22(6)17(27-22)10-15(14(3)23)26-18(24)11-16(28-30)21(4,5)20(25)13(2)19(12)29-31/h12-13,15-17,19H,7-11,30-31H2,1-6H3.
What are the key properties of 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 476.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 18343631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).