(1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione

C20H24O4 — CID 132552827

IUPAC(1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione
SMILESCC1=C2CC[C@H](C)[C@]23C(=O)O[C@H]1[C@]12C(=O)O[C@H]3C(C)=C1CC[C@@H]2C
InChIInChI=1S/C20H24O4/c1-9-5-7-13-11(3)16-20-10(2)6-8-14(20)12(4)15(23-18(20)22)19(9,13)17(21)24-16/h9-10,15-16H,5-8H2,1-4H3/t9-,10-,15-,16+,19-,20+/m0/s1
InChIKeyKESCUBFFLAUUPO-PSLUFOCKSA-N
MW328.41 g/mol
LogP3.32
Rot. Bonds

About (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione

(1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione (PubChem CID 132552827) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione.

Molecular Properties

Compound Name(1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione
PubChem CID132552827
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione
SMILESCC1=C2CC[C@H](C)[C@]23C(=O)O[C@H]1[C@]12C(=O)O[C@H]3C(C)=C1CC[C@@H]2C
InChIInChI=1S/C20H24O4/c1-9-5-7-13-11(3)16-20-10(2)6-8-14(20)12(4)15(23-18(20)22)19(9,13)17(21)24-16/h9-10,15-16H,5-8H2,1-4H3/t9-,10-,15-,16+,19-,20+/m0/s1
InChIKeyKESCUBFFLAUUPO-PSLUFOCKSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione?
The IUPAC name of (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione (CID 132552827) is (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione.
What is the SMILES notation for (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione?
The canonical SMILES for (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione is CC1=C2CC[C@H](C)[C@]23C(=O)O[C@H]1[C@]12C(=O)O[C@H]3C(C)=C1CC[C@@H]2C.
What is the InChIKey of (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione?
The InChIKey is KESCUBFFLAUUPO-PSLUFOCKSA-N. The full InChI is InChI=1S/C20H24O4/c1-9-5-7-13-11(3)16-20-10(2)6-8-14(20)12(4)15(23-18(20)22)19(9,13)17(21)24-16/h9-10,15-16H,5-8H2,1-4H3/t9-,10-,15-,16+,19-,20+/m0/s1.
What are the key properties of (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione?
(1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione has a molecular weight of 328.41 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione is sourced from PubChem (CID 132552827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).