(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate

C26H40O9 — CID 163113785

IUPAC(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
SMILESC=C1C(OC(C)=O)CC(C(C)C)C2C1C1OC2C(C)(OC(C)=O)CCC(OC(C)=O)C(C)(O)C1O
InChIInChI=1S/C26H40O9/c1-12(2)17-11-18(32-14(4)27)13(3)20-21(17)24-25(7,35-16(6)29)10-9-19(33-15(5)28)26(8,31)23(30)22(20)34-24/h12,17-24,30-31H,3,9-11H2,1-2,4-8H3
InChIKeyTWFWOYCOQFVMCU-UHFFFAOYSA-N
MW496.60 g/mol
LogP2.31
Rot. Bonds4

About (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate

(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate (PubChem CID 163113785) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate.

Molecular Properties

Compound Name(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
PubChem CID163113785
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
SMILESC=C1C(OC(C)=O)CC(C(C)C)C2C1C1OC2C(C)(OC(C)=O)CCC(OC(C)=O)C(C)(O)C1O
InChIInChI=1S/C26H40O9/c1-12(2)17-11-18(32-14(4)27)13(3)20-21(17)24-25(7,35-16(6)29)10-9-19(33-15(5)28)26(8,31)23(30)22(20)34-24/h12,17-24,30-31H,3,9-11H2,1-2,4-8H3
InChIKeyTWFWOYCOQFVMCU-UHFFFAOYSA-N
XLogP2.31
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate?
The IUPAC name of (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate (CID 163113785) is (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate.
What is the SMILES notation for (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate?
The canonical SMILES for (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate is C=C1C(OC(C)=O)CC(C(C)C)C2C1C1OC2C(C)(OC(C)=O)CCC(OC(C)=O)C(C)(O)C1O.
What is the InChIKey of (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate?
The InChIKey is TWFWOYCOQFVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O9/c1-12(2)17-11-18(32-14(4)27)13(3)20-21(17)24-25(7,35-16(6)29)10-9-19(33-15(5)28)26(8,31)23(30)22(20)34-24/h12,17-24,30-31H,3,9-11H2,1-2,4-8H3.
What are the key properties of (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate?
(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate has a molecular weight of 496.60 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate is sourced from PubChem (CID 163113785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).