(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

C22H42O6P2S — CID 59657350

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OS)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)[C@H](OP)[C@H](C)[C@@H](OP)C1=O
InChIInChI=1S/C22H42O6P2S/c1-9-16-17(23)20(27-30)13(4)18(26-29)11(2)10-22(7,8)15(6)12(3)19(28-31)14(5)21(24)25-16/h11-16,18-20,31H,9-10,29-30H2,1-8H3/t11-,12-,13+,14-,15-,16-,18+,19+,20-/m1/s1
InChIKeyUDUHUPZYSNKYEW-JIHJFMGJSA-N
MW496.59 g/mol
LogP5.07
Rot. Bonds4

About (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

(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 (PubChem CID 59657350) has the molecular formula C22H42O6P2S and a molecular weight of 496.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59657350
Molecular FormulaC22H42O6P2S
Molecular Weight496.59 g/mol
Exact Mass496.22
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OS)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)[C@H](OP)[C@H](C)[C@@H](OP)C1=O
InChIInChI=1S/C22H42O6P2S/c1-9-16-17(23)20(27-30)13(4)18(26-29)11(2)10-22(7,8)15(6)12(3)19(28-31)14(5)21(24)25-16/h11-16,18-20,31H,9-10,29-30H2,1-8H3/t11-,12-,13+,14-,15-,16-,18+,19+,20-/m1/s1
InChIKeyUDUHUPZYSNKYEW-JIHJFMGJSA-N
XLogP5.07
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)[C@@H](OS)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)[C@H](OP)[C@H](C)[C@@H](OP)C1=O.
What is the InChIKey of (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?
The InChIKey is UDUHUPZYSNKYEW-JIHJFMGJSA-N. The full InChI is InChI=1S/C22H42O6P2S/c1-9-16-17(23)20(27-30)13(4)18(26-29)11(2)10-22(7,8)15(6)12(3)19(28-31)14(5)21(24)25-16/h11-16,18-20,31H,9-10,29-30H2,1-8H3/t11-,12-,13+,14-,15-,16-,18+,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59657350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).