(1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione

C30H44O5 — CID 162821323

IUPAC(1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione
SMILESCC(C)=CC[C@H]1C[C@]2(C(=O)C(C)C)C(=O)[C@@](CC=C(C)C)(CC3=C2O[C@H](C(C)(C)O)C3=O)C1(C)C
InChIInChI=1S/C30H44O5/c1-17(2)11-12-20-15-30(23(32)19(5)6)24-21(22(31)25(35-24)28(9,10)34)16-29(26(30)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,25,34H,12,14-16H2,1-10H3/t20-,25-,29+,30+/m0/s1
InChIKeyXASFDRCVNCHCNC-QJVFXVQKSA-N
MW484.68 g/mol
LogP5.91
Rot. Bonds7

About (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione

(1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione (PubChem CID 162821323) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione.

Molecular Properties

Compound Name(1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione
PubChem CID162821323
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione
SMILESCC(C)=CC[C@H]1C[C@]2(C(=O)C(C)C)C(=O)[C@@](CC=C(C)C)(CC3=C2O[C@H](C(C)(C)O)C3=O)C1(C)C
InChIInChI=1S/C30H44O5/c1-17(2)11-12-20-15-30(23(32)19(5)6)24-21(22(31)25(35-24)28(9,10)34)16-29(26(30)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,25,34H,12,14-16H2,1-10H3/t20-,25-,29+,30+/m0/s1
InChIKeyXASFDRCVNCHCNC-QJVFXVQKSA-N
XLogP5.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione?
The IUPAC name of (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione (CID 162821323) is (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione.
What is the SMILES notation for (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione?
The canonical SMILES for (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione is CC(C)=CC[C@H]1C[C@]2(C(=O)C(C)C)C(=O)[C@@](CC=C(C)C)(CC3=C2O[C@H](C(C)(C)O)C3=O)C1(C)C.
What is the InChIKey of (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione?
The InChIKey is XASFDRCVNCHCNC-QJVFXVQKSA-N. The full InChI is InChI=1S/C30H44O5/c1-17(2)11-12-20-15-30(23(32)19(5)6)24-21(22(31)25(35-24)28(9,10)34)16-29(26(30)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,25,34H,12,14-16H2,1-10H3/t20-,25-,29+,30+/m0/s1.
What are the key properties of (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione?
(1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione has a molecular weight of 484.68 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione is sourced from PubChem (CID 162821323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).