(1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione

C20H26O4 — CID 3081649

IUPAC(1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
SMILESCC1=C[C@]23O[C@H]2[C@H](C)C[C@@H]3C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O
InChIInChI=1S/C20H26O4/c1-10-6-12-16(23)19(5)14(18(3,4)9-15(19)22)7-13(21)11(2)8-20(12)17(10)24-20/h8,10,12,14,17H,6-7,9H2,1-5H3/t10-,12-,14-,17+,19+,20-/m1/s1
InChIKeyAHQGAOBRELESIP-KYQKJNTBSA-N
MW330.42 g/mol
LogP2.89
Rot. Bonds

About (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione

(1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione (PubChem CID 3081649) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione.

Molecular Properties

Compound Name(1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
PubChem CID3081649
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
SMILESCC1=C[C@]23O[C@H]2[C@H](C)C[C@@H]3C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O
InChIInChI=1S/C20H26O4/c1-10-6-12-16(23)19(5)14(18(3,4)9-15(19)22)7-13(21)11(2)8-20(12)17(10)24-20/h8,10,12,14,17H,6-7,9H2,1-5H3/t10-,12-,14-,17+,19+,20-/m1/s1
InChIKeyAHQGAOBRELESIP-KYQKJNTBSA-N
XLogP2.89
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione?
The IUPAC name of (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione (CID 3081649) is (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione.
What is the SMILES notation for (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione?
The canonical SMILES for (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione is CC1=C[C@]23O[C@H]2[C@H](C)C[C@@H]3C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O.
What is the InChIKey of (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione?
The InChIKey is AHQGAOBRELESIP-KYQKJNTBSA-N. The full InChI is InChI=1S/C20H26O4/c1-10-6-12-16(23)19(5)14(18(3,4)9-15(19)22)7-13(21)11(2)8-20(12)17(10)24-20/h8,10,12,14,17H,6-7,9H2,1-5H3/t10-,12-,14-,17+,19+,20-/m1/s1.
What are the key properties of (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione?
(1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione has a molecular weight of 330.42 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione is sourced from PubChem (CID 3081649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).