(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione

C20H36O6 — CID 154702645

IUPAC(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1
InChIKeyOLPAVFVRSHWADO-ODNSKKOKSA-N
MW372.50 g/mol
LogP1.79
Rot. Bonds

About (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 154702645) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
PubChem CID154702645
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1
InChIKeyOLPAVFVRSHWADO-ODNSKKOKSA-N
XLogP1.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione (CID 154702645) is (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione is C[C@@H]1[C@@H](O)[C@@H](C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is OLPAVFVRSHWADO-ODNSKKOKSA-N. The full InChI is InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1.
What are the key properties of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 372.50 g/mol, XLogP of 1.79, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 154702645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).