(3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one

C20H30O3 — CID 46833412

IUPAC(3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one
SMILESC/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1
InChIInChI=1S/C20H30O3/c1-13(2)16-12-19(21)20(5)11-10-14(3)6-9-18(23-22)15(4)7-8-17(16)20/h7,10,12-13,17-18,22H,6,8-9,11H2,1-5H3/b14-10-,15-7+/t17-,18-,20+/m1/s1
InChIKeyKAXUBHIBOUNYIH-ICCBXIMKSA-N
MW318.46 g/mol
LogP5.10
Rot. Bonds2

About (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one

(3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one (PubChem CID 46833412) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one.

Molecular Properties

Compound Name(3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one
PubChem CID46833412
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one
SMILESC/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1
InChIInChI=1S/C20H30O3/c1-13(2)16-12-19(21)20(5)11-10-14(3)6-9-18(23-22)15(4)7-8-17(16)20/h7,10,12-13,17-18,22H,6,8-9,11H2,1-5H3/b14-10-,15-7+/t17-,18-,20+/m1/s1
InChIKeyKAXUBHIBOUNYIH-ICCBXIMKSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The IUPAC name of (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one (CID 46833412) is (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one.
What is the SMILES notation for (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The canonical SMILES for (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one is C/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1.
What is the InChIKey of (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The InChIKey is KAXUBHIBOUNYIH-ICCBXIMKSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)16-12-19(21)20(5)11-10-14(3)6-9-18(23-22)15(4)7-8-17(16)20/h7,10,12-13,17-18,22H,6,8-9,11H2,1-5H3/b14-10-,15-7+/t17-,18-,20+/m1/s1.
What are the key properties of (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one?
(3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one has a molecular weight of 318.46 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one is sourced from PubChem (CID 46833412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).