(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione

C22H24O5 — CID 511352

IUPAC(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
SMILESCC(C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)C3=O
InChIInChI=1S/C22H24O5/c1-10(2)14-9-15(23)26-21-16(14)20-13(7-8-22(5,6)27-20)19-17(21)18(24)11(3)12(4)25-19/h7-12H,1-6H3/t11-,12-/m0/s1
InChIKeyBDJLBVAAHNASQV-RYUDHWBXSA-N
MW368.43 g/mol
LogP4.70
Rot. Bonds1

About (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione

(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione (PubChem CID 511352) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione.

Molecular Properties

Compound Name(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
PubChem CID511352
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
SMILESCC(C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)C3=O
InChIInChI=1S/C22H24O5/c1-10(2)14-9-15(23)26-21-16(14)20-13(7-8-22(5,6)27-20)19-17(21)18(24)11(3)12(4)25-19/h7-12H,1-6H3/t11-,12-/m0/s1
InChIKeyBDJLBVAAHNASQV-RYUDHWBXSA-N
XLogP4.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione?
The IUPAC name of (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione (CID 511352) is (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione.
What is the SMILES notation for (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione?
The canonical SMILES for (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione is CC(C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)C3=O.
What is the InChIKey of (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione?
The InChIKey is BDJLBVAAHNASQV-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H24O5/c1-10(2)14-9-15(23)26-21-16(14)20-13(7-8-22(5,6)27-20)19-17(21)18(24)11(3)12(4)25-19/h7-12H,1-6H3/t11-,12-/m0/s1.
What are the key properties of (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione?
(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione has a molecular weight of 368.43 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione is sourced from PubChem (CID 511352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).