(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione

C25H32O4 — CID 163184842

IUPAC(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione
SMILESCC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C[C@@H]5C(=O)OC[C@]51[C@@](C)(C[C@@H]23)C4=O
InChIInChI=1S/C25H32O4/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(20)26/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25-/m1/s1
InChIKeyJGVPWVZJPAURDG-HMAPIXHDSA-N
MW396.53 g/mol
LogP4.12
Rot. Bonds

About (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione

(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione (PubChem CID 163184842) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione.

Molecular Properties

Compound Name(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione
PubChem CID163184842
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione
SMILESCC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C[C@@H]5C(=O)OC[C@]51[C@@](C)(C[C@@H]23)C4=O
InChIInChI=1S/C25H32O4/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(20)26/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25-/m1/s1
InChIKeyJGVPWVZJPAURDG-HMAPIXHDSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione?
The IUPAC name of (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione (CID 163184842) is (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione.
What is the SMILES notation for (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione?
The canonical SMILES for (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione is CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C[C@@H]5C(=O)OC[C@]51[C@@](C)(C[C@@H]23)C4=O.
What is the InChIKey of (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione?
The InChIKey is JGVPWVZJPAURDG-HMAPIXHDSA-N. The full InChI is InChI=1S/C25H32O4/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(20)26/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25-/m1/s1.
What are the key properties of (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione?
(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione has a molecular weight of 396.53 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione is sourced from PubChem (CID 163184842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).