(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C22H34O6 — CID 147871592

About (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 147871592) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

• Compound Name: (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 147871592
• Molecular Formula: C22H34O6
• Molecular Weight: 394.51 g/mol
• Exact Mass: 394.24
• IUPAC Name: (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: CC1=C2C(O)C(=O)[C@@]3(C)C(C(C)C(O)(CC1O)C2(C)C)[C@]1(O)COC1C[C@@H]3C
• InChI: InChI=1S/C22H34O6/c1-10-7-14-21(26,9-28-14)17-12(3)22(27)8-13(23)11(2)15(19(22,4)5)16(24)18(25)20(10,17)6/h10,12-14,16-17,23-24,26-27H,7-9H2,1-6H3/t10-,12?,13?,14?,16?,17?,20+,21-,22?/m0/s1
• InChIKey: TYAONHOAJQMAOK-QDDNIJJISA-N
• XLogP: 1.20
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.51
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The IUPAC name of (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 147871592) is (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

What is the SMILES notation for (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The canonical SMILES for (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2C(O)C(=O)[C@@]3(C)C(C(C)C(O)(CC1O)C2(C)C)[C@]1(O)COC1C[C@@H]3C.

What is the InChIKey of (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The InChIKey is TYAONHOAJQMAOK-QDDNIJJISA-N. The full InChI is InChI=1S/C22H34O6/c1-10-7-14-21(26,9-28-14)17-12(3)22(27)8-13(23)11(2)15(19(22,4)5)16(24)18(25)20(10,17)6/h10,12-14,16-17,23-24,26-27H,7-9H2,1-6H3/t10-,12?,13?,14?,16?,17?,20+,21-,22?/m0/s1.

What are the key properties of (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 394.51 g/mol, XLogP of 1.20, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 147871592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).