(4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone

C28H32O7 — CID 5387611

IUPAC(4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone
SMILESCC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C1=O
InChIInChI=1S/C28H32O7/c1-25(2)17(29)9-10-18(30)26(3,4)20(32)12-14-22(34)28(7,8)24-16-15-23(35-24)27(5,6)21(33)13-11-19(25)31/h9-16H,1-8H3/b10-9-,13-11-,14-12-
InChIKeyOAVCWCVIFBSXIA-OXJRGYCCSA-N
MW480.56 g/mol
LogP3.98
Rot. Bonds

About (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone

(4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone (PubChem CID 5387611) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone.

Molecular Properties

Compound Name(4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone
PubChem CID5387611
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name(4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone
SMILESCC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C1=O
InChIInChI=1S/C28H32O7/c1-25(2)17(29)9-10-18(30)26(3,4)20(32)12-14-22(34)28(7,8)24-16-15-23(35-24)27(5,6)21(33)13-11-19(25)31/h9-16H,1-8H3/b10-9-,13-11-,14-12-
InChIKeyOAVCWCVIFBSXIA-OXJRGYCCSA-N
XLogP3.98
TPSA115.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone?
The IUPAC name of (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone (CID 5387611) is (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone.
What is the SMILES notation for (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone?
The canonical SMILES for (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone is CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C1=O.
What is the InChIKey of (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone?
The InChIKey is OAVCWCVIFBSXIA-OXJRGYCCSA-N. The full InChI is InChI=1S/C28H32O7/c1-25(2)17(29)9-10-18(30)26(3,4)20(32)12-14-22(34)28(7,8)24-16-15-23(35-24)27(5,6)21(33)13-11-19(25)31/h9-16H,1-8H3/b10-9-,13-11-,14-12-.
What are the key properties of (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone?
(4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone has a molecular weight of 480.56 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,9Z,14Z)-2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone is sourced from PubChem (CID 5387611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).