(6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one

C19H30O5 — CID 10497236

IUPAC(6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@]2(C1)OC(=O)C[C@]1(CCCC13OCCO3)O2
InChIInChI=1S/C19H30O5/c1-13(2)15-6-5-14(3)18(11-15)23-16(20)12-17(24-18)7-4-8-19(17)21-9-10-22-19/h13-15H,4-12H2,1-3H3/t14-,15-,17+,18+/m1/s1
InChIKeyKROCGQGTQHMMAU-LMSBXDPUSA-N
MW338.44 g/mol
LogP3.40
Rot. Bonds1

About (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one

(6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one (PubChem CID 10497236) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one.

Molecular Properties

Compound Name(6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one
PubChem CID10497236
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@]2(C1)OC(=O)C[C@]1(CCCC13OCCO3)O2
InChIInChI=1S/C19H30O5/c1-13(2)15-6-5-14(3)18(11-15)23-16(20)12-17(24-18)7-4-8-19(17)21-9-10-22-19/h13-15H,4-12H2,1-3H3/t14-,15-,17+,18+/m1/s1
InChIKeyKROCGQGTQHMMAU-LMSBXDPUSA-N
XLogP3.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one?
The IUPAC name of (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one (CID 10497236) is (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one.
What is the SMILES notation for (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one?
The canonical SMILES for (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one is CC(C)[C@@H]1CC[C@@H](C)[C@@]2(C1)OC(=O)C[C@]1(CCCC13OCCO3)O2.
What is the InChIKey of (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one?
The InChIKey is KROCGQGTQHMMAU-LMSBXDPUSA-N. The full InChI is InChI=1S/C19H30O5/c1-13(2)15-6-5-14(3)18(11-15)23-16(20)12-17(24-18)7-4-8-19(17)21-9-10-22-19/h13-15H,4-12H2,1-3H3/t14-,15-,17+,18+/m1/s1.
What are the key properties of (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one?
(6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one has a molecular weight of 338.44 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9R,12R)-9-methyl-12-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one is sourced from PubChem (CID 10497236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).