(1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate

C33H46O7 — CID 162937471

IUPAC(1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate
SMILESCOC12CC(OC3CC4(C)C5CC=C6C(C=C(OC(C)=O)C(=O)C6(C)C)C5(C)C(=O)CC4(C)C3C1C)C(C)(C)O2
InChIInChI=1S/C33H46O7/c1-17-26-22(39-25-16-33(17,37-10)40-29(25,5)6)14-30(7)23-12-11-19-20(32(23,9)24(35)15-31(26,30)8)13-21(38-18(2)34)27(36)28(19,3)4/h11,13,17,20,22-23,25-26H,12,14-16H2,1-10H3
InChIKeyXCUUDIDFLXWWMB-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.56
Rot. Bonds2

About (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate

(1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate (PubChem CID 162937471) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate.

Molecular Properties

Compound Name(1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate
PubChem CID162937471
Molecular FormulaC33H46O7
Molecular Weight554.72 g/mol
Exact Mass554.32
IUPAC Name(1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate
SMILESCOC12CC(OC3CC4(C)C5CC=C6C(C=C(OC(C)=O)C(=O)C6(C)C)C5(C)C(=O)CC4(C)C3C1C)C(C)(C)O2
InChIInChI=1S/C33H46O7/c1-17-26-22(39-25-16-33(17,37-10)40-29(25,5)6)14-30(7)23-12-11-19-20(32(23,9)24(35)15-31(26,30)8)13-21(38-18(2)34)27(36)28(19,3)4/h11,13,17,20,22-23,25-26H,12,14-16H2,1-10H3
InChIKeyXCUUDIDFLXWWMB-UHFFFAOYSA-N
XLogP5.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate?
The IUPAC name of (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate (CID 162937471) is (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate.
What is the SMILES notation for (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate?
The canonical SMILES for (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate is COC12CC(OC3CC4(C)C5CC=C6C(C=C(OC(C)=O)C(=O)C6(C)C)C5(C)C(=O)CC4(C)C3C1C)C(C)(C)O2.
What is the InChIKey of (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate?
The InChIKey is XCUUDIDFLXWWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O7/c1-17-26-22(39-25-16-33(17,37-10)40-29(25,5)6)14-30(7)23-12-11-19-20(32(23,9)24(35)15-31(26,30)8)13-21(38-18(2)34)27(36)28(19,3)4/h11,13,17,20,22-23,25-26H,12,14-16H2,1-10H3.
What are the key properties of (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate?
(1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate has a molecular weight of 554.72 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2,4,7,12,12,17,22,22-octamethyl-6,11-dioxo-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-dien-10-yl) acetate is sourced from PubChem (CID 162937471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).