5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione

C18H22O7 — CID 163024681

IUPAC5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione
SMILESCC(C)C1OC(=O)C2=C1C(O)C1OC(=O)C3(C)C(O)C4OC4C2(C)C13
InChIInChI=1S/C18H22O7/c1-5(2)9-6-7(15(21)24-9)17(3)12-10(8(6)19)25-16(22)18(12,4)13(20)11-14(17)23-11/h5,8-14,19-20H,1-4H3
InChIKeyKCVQSKNIJWXQDJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP-0.06
Rot. Bonds1

About 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione

5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione (PubChem CID 163024681) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione.

Molecular Properties

Compound Name5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione
PubChem CID163024681
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione
SMILESCC(C)C1OC(=O)C2=C1C(O)C1OC(=O)C3(C)C(O)C4OC4C2(C)C13
InChIInChI=1S/C18H22O7/c1-5(2)9-6-7(15(21)24-9)17(3)12-10(8(6)19)25-16(22)18(12,4)13(20)11-14(17)23-11/h5,8-14,19-20H,1-4H3
InChIKeyKCVQSKNIJWXQDJ-UHFFFAOYSA-N
XLogP-0.06
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione?
The IUPAC name of 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione (CID 163024681) is 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione.
What is the SMILES notation for 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione?
The canonical SMILES for 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione is CC(C)C1OC(=O)C2=C1C(O)C1OC(=O)C3(C)C(O)C4OC4C2(C)C13.
What is the InChIKey of 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione?
The InChIKey is KCVQSKNIJWXQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-5(2)9-6-7(15(21)24-9)17(3)12-10(8(6)19)25-16(22)18(12,4)13(20)11-14(17)23-11/h5,8-14,19-20H,1-4H3.
What are the key properties of 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione?
5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione has a molecular weight of 350.37 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione is sourced from PubChem (CID 163024681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).